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_REF
52 : USE input_constants, ONLY: &
53 : bsse_run, callgraph_all, callgraph_master, callgraph_none, cell_opt_run, debug_run, &
54 : do_atom, do_band, do_cosma, do_cp2k, do_dgemm_blas, do_dgemm_spla, do_farming, &
55 : do_fft_fftw3, do_fft_sg, do_opt_basis, do_optimize_input, do_scalapack, do_swarm, do_tamc, &
56 : do_test, do_tree_mc, do_tree_mc_ana, driver_run, ehrenfest, energy_force_run, energy_run, &
57 : fftw_plan_estimate, fftw_plan_exhaustive, fftw_plan_measure, fftw_plan_patient, gaussian, &
58 : geo_opt_run, linear_response_run, mimic_run, mol_dyn_run, mon_car_run, negf_run, none_run, &
59 : pint_run, real_time_propagation, tree_mc_run, vib_anal
60 : USE input_keyword_types, ONLY: keyword_create,&
61 : keyword_release,&
62 : keyword_type
63 : USE input_section_types, ONLY: section_add_keyword,&
64 : section_add_subsection,&
65 : section_create,&
66 : section_release,&
67 : section_type
68 : USE input_val_types, ONLY: char_t,&
69 : integer_t,&
70 : logical_t
71 : USE kinds, ONLY: dp
72 : USE string_utilities, ONLY: s2a
73 : USE timings, ONLY: default_timings_level
74 : #include "./base/base_uses.f90"
75 :
76 : IMPLICIT NONE
77 : PRIVATE
78 :
79 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
80 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_global'
81 :
82 : PUBLIC :: create_global_section
83 :
84 : CONTAINS
85 :
86 : ! **************************************************************************************************
87 : !> \brief section to hold global settings for the whole program
88 : !> \param section the section to be created
89 : !> \author fawzi
90 : ! **************************************************************************************************
91 15884 : SUBROUTINE create_global_section(section)
92 : TYPE(section_type), POINTER :: section
93 :
94 : INTEGER :: default_dgemm
95 : TYPE(keyword_type), POINTER :: keyword
96 : TYPE(section_type), POINTER :: print_key, sub_section
97 :
98 15884 : NULLIFY (print_key)
99 15884 : CPASSERT(.NOT. ASSOCIATED(section))
100 : CALL section_create(section, __LOCATION__, name="GLOBAL", &
101 : description="Section with general information on which kind "// &
102 : "of simulation to perform and parameters for the whole PROGRAM", &
103 15884 : n_keywords=7, n_subsections=0, repeats=.FALSE.)
104 :
105 15884 : NULLIFY (keyword)
106 : CALL keyword_create(keyword, __LOCATION__, name="BLACS_GRID", &
107 : description="how to distribute the processors on the 2d grid needed "// &
108 : "by BLACS (and thus SCALAPACK)", usage="BLACS_GRID SQUARE", &
109 : default_i_val=BLACS_GRID_SQUARE, enum_c_vals=s2a("SQUARE", "ROW", "COLUMN"), &
110 : enum_desc=s2a("Distribution by matrix blocks", "Distribution by matrix rows", &
111 : "Distribution by matrix columns"), &
112 15884 : enum_i_vals=[BLACS_GRID_SQUARE, BLACS_GRID_ROW, BLACS_GRID_COL])
113 15884 : CALL section_add_keyword(section, keyword)
114 15884 : CALL keyword_release(keyword)
115 :
116 : CALL keyword_create(keyword, __LOCATION__, name="BLACS_REPEATABLE", &
117 : description="Use a topology for BLACS collectives that is guaranteed to be repeatable "// &
118 : "on homogeneous architectures", &
119 : usage="BLACS_REPEATABLE", &
120 15884 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
121 15884 : CALL section_add_keyword(section, keyword)
122 15884 : CALL keyword_release(keyword)
123 :
124 : CALL keyword_create(keyword, __LOCATION__, name="PREFERRED_DIAG_LIBRARY", &
125 : description="Specifies the diagonalization library to be used. If not available, "// &
126 : "the ScaLAPACK library is used", &
127 : usage="PREFERRED_DIAG_LIBRARY ELPA", &
128 : enum_i_vals=[FM_DIAG_TYPE_ELPA, &
129 : FM_DIAG_TYPE_SCALAPACK, &
130 : FM_DIAG_TYPE_SCALAPACK, &
131 : FM_DIAG_TYPE_CUSOLVER, &
132 : FM_DIAG_TYPE_DLAF], &
133 : enum_c_vals=s2a("ELPA", "ScaLAPACK", "SL", "CUSOLVER", "DLAF"), &
134 : enum_desc=s2a("ELPA library", &
135 : "ScaLAPACK library", &
136 : "ScaLAPACK library (shorthand)", &
137 : "cuSOLVER (CUDA GPU library)", &
138 : "DLA-Future (CUDA/HIP GPU library)"), &
139 15884 : default_i_val=FM_DIAG_TYPE_DEFAULT)
140 15884 : CALL section_add_keyword(section, keyword)
141 15884 : CALL keyword_release(keyword)
142 :
143 : CALL keyword_create(keyword, __LOCATION__, name="DIRECT_GENERALIZED_DIAGONALIZATION", &
144 : description="Request direct generalized eigenvalue problem diagonalization "// &
145 : "without a CP2K-side Cholesky reduction in supported dense matrix paths. "// &
146 : "The eigensolver is still selected by PREFERRED_DIAG_LIBRARY.", &
147 : usage="DIRECT_GENERALIZED_DIAGONALIZATION", &
148 15884 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
149 15884 : CALL section_add_keyword(section, keyword)
150 15884 : CALL keyword_release(keyword)
151 :
152 : CALL keyword_create(keyword, __LOCATION__, name="PREFERRED_CHOLESKY_LIBRARY", &
153 : description="Specifies Cholesky decomposition library to be used. If not available, "// &
154 : "the ScaLAPACK library is used", &
155 : usage="PREFERRED_CHOLESKY_LIBRARY DLAF", &
156 : enum_i_vals=[FM_CHOLESKY_TYPE_SCALAPACK, &
157 : FM_CHOLESKY_TYPE_SCALAPACK, &
158 : FM_CHOLESKY_TYPE_DLAF], &
159 : enum_c_vals=s2a("ScaLAPACK", "SL", "DLAF"), &
160 : enum_desc=s2a("ScaLAPACK library", &
161 : "ScaLAPACK library (shorthand)", &
162 : "DLA-Future (CUDA/HIP GPU library)"), &
163 15884 : default_i_val=FM_CHOLESKY_TYPE_DEFAULT)
164 15884 : CALL section_add_keyword(section, keyword)
165 15884 : CALL keyword_release(keyword)
166 :
167 : #if defined(__SPLA) && defined(__OFFLOAD_GEMM)
168 : default_dgemm = do_dgemm_spla
169 : #else
170 15884 : default_dgemm = do_dgemm_blas
171 : #endif
172 : CALL keyword_create(keyword, __LOCATION__, name="PREFERRED_DGEMM_LIBRARY", &
173 : description="Specifies the DGEMM library to be used. If not available, "// &
174 : "the BLAS routine is used. This keyword affects some DGEMM calls in the WFC code and turns on their "// &
175 : "acceleration with SpLA. This keyword affects only local DGEMM calls, not the calls to PDGEMM "// &
176 : "(see keyword FM%TYPE_OF_MATRIX_MULTIPLICATION).", &
177 : usage="PREFERRED_DGEMM_LIBRARY SPLA", &
178 : default_i_val=default_dgemm, &
179 : enum_i_vals=[do_dgemm_spla, do_dgemm_blas], &
180 : enum_c_vals=s2a("SPLA", "BLAS"), &
181 15884 : enum_desc=s2a("SPLA library", "BLAS library"))
182 15884 : CALL section_add_keyword(section, keyword)
183 15884 : CALL keyword_release(keyword)
184 :
185 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CHECK_DIAG", &
186 : description="Check that the orthonormality of the eigenvectors after a diagonalization "// &
187 : "fulfills the specified numerical accuracy. A negative threshold value disables the check.", &
188 : usage="EPS_CHECK_DIAG 1.0E-14", &
189 15884 : default_r_val=-1.0_dp)
190 15884 : CALL section_add_keyword(section, keyword)
191 15884 : CALL keyword_release(keyword)
192 :
193 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_KERNEL", &
194 : description="Specifies the kernel to be used when ELPA is in use", &
195 : default_i_val=elpa_kernel_ids(1), &
196 : enum_i_vals=elpa_kernel_ids, &
197 : enum_c_vals=elpa_kernel_names, &
198 15884 : enum_desc=elpa_kernel_descriptions)
199 15884 : CALL section_add_keyword(section, keyword)
200 15884 : CALL keyword_release(keyword)
201 :
202 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_NEIGVEC_MIN", &
203 : description="Minimum number of eigenvectors for the use of the eigensolver from "// &
204 : "the ELPA library. The eigensolver from the ScaLAPACK library is used as fallback "// &
205 : "for all smaller cases", &
206 : usage="ELPA_NEIGVEC_MIN 32", &
207 15884 : default_i_val=MIN(cp_fm_struct_get_nrow_block(), cp_fm_struct_get_ncol_block()))
208 15884 : CALL section_add_keyword(section, keyword)
209 15884 : CALL keyword_release(keyword)
210 :
211 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_QR", &
212 : description="For ELPA, enable a blocked QR step when reducing the input matrix "// &
213 : "to banded form before diagonalization. Requires ELPA version 201505 or newer and "// &
214 : "is automatically deactivated otherwise. QR is activated only when the matrix size "// &
215 : "is suitable. Keyword ELPA_PRINT helps identify suitable cases. Can accelerate "// &
216 : "diagonalization for suitable matrices.", &
217 : usage="ELPA_QR", &
218 15884 : default_l_val=elpa_qr, lone_keyword_l_val=.TRUE.)
219 15884 : CALL section_add_keyword(section, keyword)
220 15884 : CALL keyword_release(keyword)
221 :
222 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_ONE_STAGE", &
223 : description="For ELPA, enable the one-stage solver (instead of the two-stage solver). "// &
224 : "Please note, ELPA_QR and ELPA_KERNEL settings may be ignored.", &
225 : usage="ELPA_ONE_STAGE", &
226 15884 : default_l_val=elpa_one_stage, lone_keyword_l_val=.TRUE.)
227 15884 : CALL section_add_keyword(section, keyword)
228 15884 : CALL keyword_release(keyword)
229 :
230 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_PRINT", &
231 : description="Controls the printing of ELPA diagonalization information. "// &
232 : "Useful for testing purposes, especially together with keyword ELPA_QR.", &
233 15884 : usage="ELPA_PRINT", default_l_val=elpa_print, lone_keyword_l_val=.TRUE.)
234 15884 : CALL section_add_keyword(section, keyword)
235 15884 : CALL keyword_release(keyword)
236 :
237 : CALL keyword_create(keyword, __LOCATION__, name="DLAF_NEIGVEC_MIN", &
238 : description="Minimum number of eigenvectors for the use of the eigensolver from "// &
239 : "the DLA-Future library. The eigensolver from the ScaLAPACK library is used as fallback "// &
240 : "for all smaller cases", &
241 : usage="DLAF_NEIGVEC_MIN 512", &
242 15884 : default_i_val=1024)
243 15884 : CALL section_add_keyword(section, keyword)
244 15884 : CALL keyword_release(keyword)
245 :
246 : CALL keyword_create(keyword, __LOCATION__, name="DLAF_CHOLESKY_N_MIN", &
247 : description="Minimum matrix size for the use of the Cholesky decomposition from "// &
248 : "the DLA-Future library. The Cholesky decomposition from the ScaLAPACK library is used as fallback "// &
249 : "for all smaller cases", &
250 : usage="DLAF_CHOLESKY_N_MIN 512", &
251 15884 : default_i_val=1024)
252 15884 : CALL section_add_keyword(section, keyword)
253 15884 : CALL keyword_release(keyword)
254 :
255 : CALL keyword_create( &
256 : keyword, __LOCATION__, name="PREFERRED_FFT_LIBRARY", &
257 : description="Specifies the FFT library which should be preferred. "// &
258 : "If it is not available, use FFTW3 if this is linked in, if FFTW3 is not available use FFTSG. "// &
259 : "Improved performance with FFTW3 can be obtained specifying a proper value for FFTW_PLAN_TYPE. "// &
260 : "Contrary to earlier CP2K versions, all libraries will result in the same grids, "// &
261 : "i.e. the subset of grids which all FFT libraries can transform. "// &
262 : "See EXTENDED_FFT_LENGTHS if larger FFTs or grids that more precisely match a given cutoff are needed, "// &
263 : "or older results need to be reproduced. "// &
264 : "FFTW3 is often (close to) optimal, and well tested with CP2K.", &
265 : usage="PREFERRED_FFT_LIBRARY FFTW3", &
266 : citations=[Frigo2005], &
267 : default_i_val=do_fft_fftw3, &
268 : enum_i_vals=[do_fft_sg, do_fft_fftw3, do_fft_fftw3], &
269 : enum_c_vals=s2a("FFTSG", "FFTW3", "FFTW"), &
270 : enum_desc=s2a("Stefan Goedecker's FFT (FFTSG), always available, "// &
271 : "will be used in case a FFT library is specified and not available.", &
272 : "a fast portable FFT library. Recommended. "// &
273 : "See also the FFTW_PLAN_TYPE, and FFTW_WISDOM_FILE_NAME keywords.", &
274 31768 : "Same as FFTW3 (for compatibility with CP2K 2.3)"))
275 15884 : CALL section_add_keyword(section, keyword)
276 15884 : CALL keyword_release(keyword)
277 :
278 : CALL keyword_create(keyword, __LOCATION__, name="FFTW_WISDOM_FILE_NAME", &
279 : description="The name of the file that contains wisdom (pre-planned FFTs) for use with FFTW3. "// &
280 : "Using wisdom can significantly speed up the FFTs (see the FFTW homepage for details). "// &
281 : "Note that wisdom is not transferable between different computer (architectures). "// &
282 : "Wisdom can be generated using the fftw-wisdom tool that is part of the fftw installation. "// &
283 : "cp2k/tools/cp2k-wisdom is a script that contains some additional info, and can help "// &
284 : "to generate a useful default for /etc/fftw/wisdom or particular values for a given simulation.", &
285 15884 : usage="FFTW_WISDOM_FILE_NAME wisdom.dat", default_lc_val="/etc/fftw/wisdom")
286 15884 : CALL section_add_keyword(section, keyword)
287 15884 : CALL keyword_release(keyword)
288 :
289 : CALL keyword_create(keyword, __LOCATION__, name="FFTW_PLAN_TYPE", &
290 : description="FFTW can have improved performance if it is allowed to plan with "// &
291 : "explicit measurements which strategy is best for a given FFT. "// &
292 : "While a plan based on measurements is generally faster, "// &
293 : "differences in machine load will lead to different plans for the same input file, "// &
294 : "and thus numerics for the FFTs will be slightly different from run to run. "// &
295 : "PATIENT planning is recommended for long ab initio MD runs.", &
296 : usage="FFTW_PLAN_TYPE PATIENT", &
297 : citations=[Frigo2005], &
298 : default_i_val=fftw_plan_estimate, &
299 : enum_i_vals=[fftw_plan_estimate, fftw_plan_measure, fftw_plan_patient, fftw_plan_exhaustive], &
300 : enum_c_vals=s2a("ESTIMATE", &
301 : "MEASURE", &
302 : "PATIENT", &
303 : "EXHAUSTIVE"), &
304 : enum_desc=s2a("Quick estimate, no runtime measurements.", &
305 : "Quick measurement, somewhat faster FFTs.", &
306 : "Measurements trying a wider range of possibilities.", &
307 31768 : "Measurements trying all possibilities - use with caution."))
308 15884 : CALL section_add_keyword(section, keyword)
309 15884 : CALL keyword_release(keyword)
310 :
311 : CALL keyword_create(keyword, __LOCATION__, name="EXTENDED_FFT_LENGTHS", &
312 : description="Use fft library specific values for the allows number of points in FFTs. "// &
313 : "The default is to use the internal FFT lengths. For external fft libraries this may "// &
314 : "create an error at the external library level, because the length provided by cp2k is "// &
315 : "not supported by the external library. In this case switch on this keyword "// &
316 : "to obtain, with certain fft libraries, lengths matching the external fft library lengths, or "// &
317 : "larger allowed grids, or grids that more precisely match a given cutoff. "// &
318 : "IMPORTANT NOTE: in this case, the actual grids used in CP2K depends on the FFT library. "// &
319 : "A change of FFT library must therefore be considered equivalent to a change of basis, "// &
320 : "which implies a change of total energy.", &
321 : usage="EXTENDED_FFT_LENGTHS", &
322 15884 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
323 15884 : CALL section_add_keyword(section, keyword)
324 15884 : CALL keyword_release(keyword)
325 :
326 : CALL keyword_create(keyword, __LOCATION__, name="FFT_POOL_SCRATCH_LIMIT", &
327 : description="Limits the memory usage of the FFT scratch pool, potentially reducing efficiency a bit", &
328 15884 : usage="FFT_POOL_SCRATCH_LIMIT {INTEGER}", default_i_val=15)
329 15884 : CALL section_add_keyword(section, keyword)
330 15884 : CALL keyword_release(keyword)
331 :
332 : CALL keyword_create(keyword, __LOCATION__, name="ALLTOALL_SGL", &
333 : description="All-to-all communication (FFT) should use single precision", &
334 : usage="ALLTOALL_SGL YES", &
335 15884 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
336 15884 : CALL section_add_keyword(section, keyword)
337 15884 : CALL keyword_release(keyword)
338 :
339 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_LEVEL", &
340 : variants=["IOLEVEL"], &
341 : description="How much output is written out.", &
342 : usage="PRINT_LEVEL HIGH", &
343 : default_i_val=medium_print_level, enum_c_vals= &
344 : s2a("SILENT", "LOW", "MEDIUM", "HIGH", "DEBUG"), &
345 : enum_desc=s2a("Almost no output", &
346 : "Little output", "Quite some output", "Lots of output", &
347 : "Everything is written out, useful for debugging purposes only"), &
348 : enum_i_vals=[silent_print_level, low_print_level, medium_print_level, &
349 31768 : high_print_level, debug_print_level])
350 15884 : CALL section_add_keyword(section, keyword)
351 15884 : CALL keyword_release(keyword)
352 :
353 : CALL keyword_create( &
354 : keyword, __LOCATION__, name="PROGRAM_NAME", &
355 : variants=["PROGRAM"], &
356 : description="Which program should be run", &
357 : usage="PROGRAM_NAME {STRING}", &
358 : enum_c_vals=s2a("ATOM", "FARMING", "TEST", "CP2K", "OPTIMIZE_INPUT", "OPTIMIZE_BASIS", "TMC", "MC_ANALYSIS", "SWARM"), &
359 : enum_desc=s2a("Runs single atom calculations", &
360 : "Runs N independent jobs in a single run", &
361 : "Do some benchmarking and testing", &
362 : "Runs one of the CP2K package", &
363 : "A tool to optimize parameters in a CP2K input", &
364 : "A tool to create a MOLOPT or ADMM basis for a given set"// &
365 : " of training structures", &
366 : "Runs Tree Monte Carlo algorithm using additional input file(s)", &
367 : "Runs (Tree) Monte Carlo trajectory file analysis", &
368 : "Runs swarm based calculation"), &
369 : enum_i_vals=[do_atom, do_farming, do_test, do_cp2k, do_optimize_input, &
370 : do_opt_basis, do_tree_mc, do_tree_mc_ana, do_swarm], &
371 31768 : default_i_val=do_cp2k)
372 15884 : CALL section_add_keyword(section, keyword)
373 15884 : CALL keyword_release(keyword)
374 :
375 : CALL keyword_create(keyword, __LOCATION__, name="PROJECT_NAME", &
376 : variants=["PROJECT"], &
377 : description="Name of the project (used to build the name of the "// &
378 : "trajectory, and other files generated by the program)", &
379 : usage="PROJECT_NAME {STRING}", &
380 31768 : default_c_val="PROJECT")
381 15884 : CALL section_add_keyword(section, keyword)
382 15884 : CALL keyword_release(keyword)
383 :
384 : CALL keyword_create(keyword, __LOCATION__, name="OUTPUT_FILE_NAME", &
385 : description="Name of the output file. "// &
386 : "Relevant only if automatically started (through farming for example). "// &
387 : "If empty uses the project name as basis for it.", &
388 15884 : usage="OUTPUT_FILE_NAME {filename}", default_lc_val="")
389 15884 : CALL section_add_keyword(section, keyword)
390 15884 : CALL keyword_release(keyword)
391 :
392 : CALL keyword_create( &
393 : keyword, __LOCATION__, name="RUN_TYPE", &
394 : description="Selects the top-level task CP2K should run, such as an energy, "// &
395 : "energy-and-force, molecular dynamics, geometry optimization, or response calculation.", &
396 : usage="RUN_TYPE MD", &
397 : default_i_val=energy_force_run, &
398 : citations=[Ceriotti2014, Schonherr2014], &
399 : enum_c_vals=s2a("NONE", "ENERGY", "ENERGY_FORCE", "MD", "GEO_OPT", &
400 : "MC", "DEBUG", "BSSE", "LR", "PINT", "VIBRATIONAL_ANALYSIS", &
401 : "BAND", "CELL_OPT", "WFN_OPT", "WAVEFUNCTION_OPTIMIZATION", &
402 : "MOLECULAR_DYNAMICS", "GEOMETRY_OPTIMIZATION", "MONTECARLO", &
403 : "LINEAR_RESPONSE", "NORMAL_MODES", "RT_PROPAGATION", &
404 : "EHRENFEST_DYN", "TAMC", "TMC", "DRIVER", "NEGF", "MIMIC", "RTP"), &
405 : enum_i_vals=[none_run, energy_run, energy_force_run, mol_dyn_run, &
406 : geo_opt_run, mon_car_run, debug_run, &
407 : bsse_run, linear_response_run, pint_run, vib_anal, do_band, &
408 : cell_opt_run, energy_run, energy_run, mol_dyn_run, geo_opt_run, &
409 : mon_car_run, linear_response_run, &
410 : vib_anal, real_time_propagation, ehrenfest, do_tamc, tree_mc_run, &
411 : driver_run, negf_run, mimic_run, real_time_propagation], &
412 : enum_desc=s2a("Perform no tasks", "Computes energy", "Computes energy and forces", &
413 : "Molecular Dynamics", "Geometry Optimization", "Monte Carlo", &
414 : "Performs a Debug analysis", "Basis set superposition error", "Linear Response", &
415 : "Path integral", "Vibrational analysis", "Band methods", &
416 : "Cell optimization. Both cell vectors and atomic positions are optimised.", &
417 : "Alias for ENERGY", "Alias for ENERGY", "Alias for MD", "Alias for GEO_OPT", &
418 : "Alias for MC", "Alias for LR", "Alias for VIBRATIONAL_ANALYSIS", &
419 : "Real Time propagation run (fixed ionic positions)", &
420 : "Ehrenfest dynamics (using real time propagation of the wavefunction)", &
421 : "Temperature Accelerated Monte Carlo (TAMC)", &
422 : "Tree Monte Carlo (TMC), a pre-sampling MC algorithm", &
423 : "i-PI driver mode", &
424 : "Non-equilibrium Green's function method", &
425 : "Run as a client in a simulation through the MiMiC framework", &
426 47652 : "Alias for RT_PROPAGATION"))
427 15884 : CALL section_add_keyword(section, keyword)
428 15884 : CALL keyword_release(keyword)
429 :
430 : CALL keyword_create(keyword, __LOCATION__, name="WALLTIME", &
431 : variants=["WALLTI"], &
432 : description="Maximum execution time for this run. Time in seconds or in HH:MM:SS.", &
433 31768 : usage="WALLTIME {real} or {HH:MM:SS}", default_lc_val="")
434 15884 : CALL section_add_keyword(section, keyword)
435 15884 : CALL keyword_release(keyword)
436 :
437 : CALL keyword_create(keyword, __LOCATION__, name="ECHO_INPUT", &
438 : description="If the input should be echoed to the output with all the "// &
439 : "defaults made explicit", &
440 15884 : usage="ECHO_INPUT NO", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
441 15884 : CALL section_add_keyword(section, keyword)
442 15884 : CALL keyword_release(keyword)
443 :
444 : CALL keyword_create(keyword, __LOCATION__, name="ECHO_ALL_HOSTS", &
445 : description="Echo a list of hostname and pid for all MPI processes.", &
446 15884 : usage="ECHO_ALL_HOSTS NO", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
447 15884 : CALL section_add_keyword(section, keyword)
448 15884 : CALL keyword_release(keyword)
449 :
450 : CALL keyword_create(keyword, __LOCATION__, name="ENABLE_MPI_IO", &
451 : description="Enable MPI parallelization for all supported I/O routines "// &
452 : "Currently, only cube file writer/reader routines use MPI I/O. Disabling "// &
453 : "this flag might speed up calculations dominated by I/O.", &
454 15884 : usage="ENABLE_MPI_IO FALSE", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
455 15884 : CALL section_add_keyword(section, keyword)
456 15884 : CALL keyword_release(keyword)
457 :
458 : CALL keyword_create(keyword, __LOCATION__, name="TRACE", &
459 : description="If a debug trace of the execution of the program should be written", &
460 : usage="TRACE", &
461 15884 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
462 15884 : CALL section_add_keyword(section, keyword)
463 15884 : CALL keyword_release(keyword)
464 :
465 : CALL keyword_create(keyword, __LOCATION__, name="TRACE_MASTER", &
466 : description="For parallel TRACEd runs: only the master node writes output.", &
467 : usage="TRACE_MASTER", &
468 15884 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
469 15884 : CALL section_add_keyword(section, keyword)
470 15884 : CALL keyword_release(keyword)
471 :
472 : CALL keyword_create( &
473 : keyword, __LOCATION__, name="TRACE_MAX", &
474 : description="Limit the total number a given subroutine is printed in the trace. Accounting is not influenced.", &
475 15884 : usage="TRACE_MAX 100", default_i_val=HUGE(0))
476 15884 : CALL section_add_keyword(section, keyword)
477 15884 : CALL keyword_release(keyword)
478 :
479 : CALL keyword_create( &
480 : keyword, __LOCATION__, name="TRACE_ROUTINES", &
481 : description="A list of routines to trace. If left empty all routines are traced. Accounting is not influenced.", &
482 : usage="TRACE_ROUTINES {routine_name1} {routine_name2} ...", type_of_var=char_t, &
483 15884 : n_var=-1)
484 15884 : CALL section_add_keyword(section, keyword)
485 15884 : CALL keyword_release(keyword)
486 :
487 : CALL keyword_create( &
488 : keyword, __LOCATION__, name="FLUSH_SHOULD_FLUSH", &
489 : description="Flush output regularly, enabling this option might degrade performance significantly on certain machines.", &
490 : usage="FLUSH_SHOULD_FLUSH", &
491 15884 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
492 15884 : CALL section_add_keyword(section, keyword)
493 15884 : CALL keyword_release(keyword)
494 :
495 : CALL keyword_create(keyword, __LOCATION__, name="CALLGRAPH", &
496 : description="At the end of the run write a callgraph to file, "// &
497 : "which contains detailed timing informations. "// &
498 : "This callgraph can be viewed e.g. with the open-source program kcachegrind.", &
499 : usage="CALLGRAPH {NONE|MASTER|ALL}", &
500 : default_i_val=CALLGRAPH_NONE, lone_keyword_i_val=CALLGRAPH_MASTER, &
501 : enum_c_vals=s2a("NONE", "MASTER", "ALL"), &
502 : enum_desc=s2a("No callgraph gets written", &
503 : "Only the master process writes his callgraph", &
504 : "All processes write their callgraph (into a separate files)."), &
505 15884 : enum_i_vals=[CALLGRAPH_NONE, CALLGRAPH_MASTER, CALLGRAPH_ALL])
506 15884 : CALL section_add_keyword(section, keyword)
507 15884 : CALL keyword_release(keyword)
508 :
509 : CALL keyword_create(keyword, __LOCATION__, name="CALLGRAPH_FILE_NAME", &
510 : description="Name of the callgraph file, which is written at the end of the run. "// &
511 : "If not specified the project name will be used as filename.", &
512 15884 : usage="CALLGRAPH_FILE_NAME {filename}", default_lc_val="")
513 15884 : CALL section_add_keyword(section, keyword)
514 15884 : CALL keyword_release(keyword)
515 :
516 : CALL keyword_create(keyword, __LOCATION__, name="SEED", &
517 : description="Initial seed for the global (pseudo)random number generator "// &
518 : "to create a stream of normally Gaussian distributed random numbers. "// &
519 : "Exactly 1 or 6 positive integer values are expected. A single value is "// &
520 : "replicated to fill up the full seed array with 6 numbers.", &
521 : n_var=-1, &
522 : type_of_var=integer_t, &
523 : usage="SEED {INTEGER} .. {INTEGER}", &
524 15884 : default_i_vals=[2000])
525 15884 : CALL section_add_keyword(section, keyword)
526 15884 : CALL keyword_release(keyword)
527 :
528 : CALL keyword_create(keyword, __LOCATION__, name="SAVE_MEM", &
529 : description="Some sections of the input structure are deallocated when not needed,"// &
530 : " and reallocated only when used. This reduces the required maximum memory.", &
531 : usage="SAVE_MEM", &
532 15884 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
533 15884 : CALL section_add_keyword(section, keyword)
534 15884 : CALL keyword_release(keyword)
535 :
536 : CALL cp_print_key_section_create(print_key, __LOCATION__, "TIMINGS", description= &
537 : "Controls the printing of the timing report at the end of CP2K execution", &
538 15884 : print_level=silent_print_level, filename="__STD_OUT__")
539 :
540 : CALL keyword_create(keyword, __LOCATION__, name="THRESHOLD", &
541 : description="Specify % of CPUTIME above which the contribution will be inserted in the"// &
542 : " final timing report (e.g. 0.02 = 2%)", &
543 : usage="THRESHOLD {REAL}", &
544 15884 : default_r_val=0.02_dp)
545 15884 : CALL section_add_keyword(print_key, keyword)
546 15884 : CALL keyword_release(keyword)
547 :
548 : CALL keyword_create(keyword, __LOCATION__, name="SORT_BY_SELF_TIME", &
549 : description="Sort the final timing report by the average self (exclusive) time instead of the "// &
550 : "total (inclusive) time of a routine", &
551 : usage="SORT_BY_SELF_TIME on", &
552 15884 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
553 15884 : CALL section_add_keyword(print_key, keyword)
554 15884 : CALL keyword_release(keyword)
555 :
556 : CALL keyword_create(keyword, __LOCATION__, name="REPORT_MAXLOC", &
557 : description="Report the rank with the slowest maximum self timing."// &
558 : " Can be used to debug hard- or software."// &
559 : " Also enables ECHO_ALL_HOSTS to link rank to hostname.", &
560 : usage="REPORT_MAXLOC on", &
561 15884 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
562 15884 : CALL section_add_keyword(print_key, keyword)
563 15884 : CALL keyword_release(keyword)
564 :
565 : CALL keyword_create(keyword, __LOCATION__, name="TIME_MPI", &
566 : description="Include message_passing calls in the timing report (useful with CALLGRAPH).", &
567 : usage="TIME_MPI .FALSE.", &
568 15884 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
569 15884 : CALL section_add_keyword(print_key, keyword)
570 15884 : CALL keyword_release(keyword)
571 :
572 : CALL keyword_create(keyword, __LOCATION__, name="TIMINGS_LEVEL", &
573 : description="Specify the level of timings report. "// &
574 : "Possible values are: 0 (report only CP2K root timer), 1 (all timers).", &
575 : usage="TIMINGS_LEVEL 1", &
576 15884 : default_i_val=default_timings_level, lone_keyword_i_val=default_timings_level)
577 15884 : CALL section_add_keyword(print_key, keyword)
578 15884 : CALL keyword_release(keyword)
579 :
580 15884 : CALL section_add_subsection(section, print_key)
581 15884 : CALL section_release(print_key)
582 :
583 : CALL cp_print_key_section_create(print_key, __LOCATION__, "REFERENCES", description= &
584 : "Controls the printing of the references relevant to the calculations performed", &
585 15884 : print_level=silent_print_level, filename="__STD_OUT__")
586 15884 : CALL section_add_subsection(section, print_key)
587 15884 : CALL section_release(print_key)
588 :
589 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
590 : description="controls the printing of initialization controlled by the global section", &
591 15884 : print_level=silent_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
592 15884 : CALL section_add_subsection(section, print_key)
593 15884 : CALL section_release(print_key)
594 :
595 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PRINT", description= &
596 : "controls the printing of physical and mathematical constants", &
597 15884 : print_level=medium_print_level, filename="__STD_OUT__")
598 :
599 : CALL keyword_create(keyword, __LOCATION__, name="BASIC_DATA_TYPES", &
600 : description="Controls the printing of the basic data types.", &
601 15884 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
602 15884 : CALL section_add_keyword(print_key, keyword)
603 15884 : CALL keyword_release(keyword)
604 : CALL keyword_create(keyword, __LOCATION__, name="physcon", &
605 : description="if the printkey is active prints the physical constants", &
606 15884 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
607 15884 : CALL section_add_keyword(print_key, keyword)
608 15884 : CALL keyword_release(keyword)
609 : CALL keyword_create(keyword, __LOCATION__, name="SPHERICAL_HARMONICS", &
610 : description="if the printkey is active prints the spherical harmonics", &
611 15884 : default_i_val=-1, type_of_var=integer_t)
612 15884 : CALL section_add_keyword(print_key, keyword)
613 15884 : CALL keyword_release(keyword)
614 : CALL keyword_create(keyword, __LOCATION__, name="RNG_MATRICES", &
615 : description="Prints the transformation matrices used by the random number generator", &
616 : default_l_val=.FALSE., &
617 15884 : lone_keyword_l_val=.TRUE.)
618 15884 : CALL section_add_keyword(print_key, keyword)
619 15884 : CALL keyword_release(keyword)
620 : CALL keyword_create(keyword, __LOCATION__, name="RNG_CHECK", &
621 : description="Performs a check of the global (pseudo)random "// &
622 : "number generator (RNG) and prints the result", &
623 : default_l_val=.FALSE., &
624 15884 : lone_keyword_l_val=.TRUE.)
625 15884 : CALL section_add_keyword(print_key, keyword)
626 15884 : CALL keyword_release(keyword)
627 : CALL keyword_create(keyword, __LOCATION__, name="GLOBAL_GAUSSIAN_RNG", &
628 : description="Prints the initial status of the global Gaussian "// &
629 : "(pseudo)random number stream which is mostly used for "// &
630 : "the velocity initialization", &
631 : default_l_val=.FALSE., &
632 15884 : lone_keyword_l_val=.TRUE.)
633 15884 : CALL section_add_keyword(print_key, keyword)
634 15884 : CALL keyword_release(keyword)
635 :
636 15884 : CALL section_add_subsection(section, print_key)
637 15884 : CALL section_release(print_key)
638 15884 : NULLIFY (sub_section)
639 : ! FM section
640 15884 : CALL create_fm_section(sub_section)
641 15884 : CALL section_add_subsection(section, sub_section)
642 15884 : CALL section_release(sub_section)
643 : ! DBCSR options
644 15884 : CALL create_dbcsr_section(sub_section)
645 15884 : CALL section_add_subsection(section, sub_section)
646 15884 : CALL section_release(sub_section)
647 : ! FM diagonalization redistribution rules
648 15884 : CALL create_fm_diag_rules_section(sub_section)
649 15884 : CALL section_add_subsection(section, sub_section)
650 15884 : CALL section_release(sub_section)
651 : ! Grid library
652 15884 : CALL create_grid_section(sub_section)
653 15884 : CALL section_add_subsection(section, sub_section)
654 15884 : CALL section_release(sub_section)
655 :
656 15884 : END SUBROUTINE create_global_section
657 :
658 : ! **************************************************************************************************
659 : !> \brief Creates the dbcsr section for configuring FM
660 : !> \param section ...
661 : !> \date 2011-04-05
662 : !> \author Florian Schiffmann
663 : ! **************************************************************************************************
664 15884 : SUBROUTINE create_fm_section(section)
665 : TYPE(section_type), POINTER :: section
666 :
667 : INTEGER :: default_matmul
668 : TYPE(keyword_type), POINTER :: keyword
669 :
670 15884 : CPASSERT(.NOT. ASSOCIATED(section))
671 : CALL section_create(section, __LOCATION__, name="FM", &
672 : description="Configuration options for the full matrices.", &
673 15884 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
674 :
675 15884 : NULLIFY (keyword)
676 :
677 : CALL keyword_create(keyword, __LOCATION__, name="NROW_BLOCKS", &
678 : description="Defines the number of rows per scalapack block in "// &
679 : "the creation of block cyclic dense matrices. "// &
680 : "Use an internal default if zero or negative.", &
681 15884 : default_i_val=cp_fm_struct_get_nrow_block())
682 15884 : CALL section_add_keyword(section, keyword)
683 15884 : CALL keyword_release(keyword)
684 :
685 : CALL keyword_create(keyword, __LOCATION__, name="NCOL_BLOCKS", &
686 : description="Defines the number of columns per scalapack block in "// &
687 : "the creation of vlock cyclic dense matrices. "// &
688 : "Use an internal default if zero or negative.", &
689 15884 : default_i_val=cp_fm_struct_get_ncol_block())
690 15884 : CALL section_add_keyword(section, keyword)
691 15884 : CALL keyword_release(keyword)
692 :
693 : CALL keyword_create(keyword, __LOCATION__, name="FORCE_BLOCK_SIZE", &
694 : description="Ensure for small matrices that the layout is compatible "// &
695 : "with bigger ones, i.e. no subdivision is performed (can break LAPACK).", &
696 : usage="FORCE_BLOCK_SIZE", &
697 15884 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
698 15884 : CALL section_add_keyword(section, keyword)
699 15884 : CALL keyword_release(keyword)
700 :
701 : #if defined(__COSMA)
702 15884 : default_matmul = do_cosma
703 : #else
704 : default_matmul = do_scalapack
705 : #endif
706 :
707 : CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_MATRIX_MULTIPLICATION", &
708 : description="Allows to switch between scalapack pxgemm and COSMA pxgemm. "// &
709 : "COSMA reduces the communication costs but increases the memory demands. "// &
710 : "The performance of Scalapack's pxgemm on GPU's depends "// &
711 : "crucially on the BLOCK_SIZES. Make sure optimized kernels are available.", &
712 : default_i_val=default_matmul, &
713 : enum_i_vals=[do_scalapack, do_scalapack, do_cosma], &
714 : enum_c_vals=s2a("SCALAPACK", "PDGEMM", "COSMA"), &
715 : enum_desc=s2a("Standard ScaLAPACK pdgemm", &
716 : "Alias for ScaLAPACK", &
717 15884 : "COSMA is employed. See <https://github.com/eth-cscs/COSMA>."))
718 15884 : CALL section_add_keyword(section, keyword)
719 15884 : CALL keyword_release(keyword)
720 :
721 : !
722 15884 : END SUBROUTINE create_fm_section
723 : ! **************************************************************************************************
724 : !> \brief Creates the input section used to define the heuristic rules which determine if
725 : !> a FM matrix should be redistributed before diagonalizing it.
726 : !> \param section the input section to create
727 : !> \author Nico Holmberg [01.2018]
728 : ! **************************************************************************************************
729 15884 : SUBROUTINE create_fm_diag_rules_section(section)
730 : TYPE(section_type), POINTER :: section
731 :
732 : TYPE(keyword_type), POINTER :: keyword
733 :
734 15884 : CPASSERT(.NOT. ASSOCIATED(section))
735 : CALL section_create(section, __LOCATION__, name="FM_DIAG_SETTINGS", &
736 : description="This section defines a set of heuristic rules which are "// &
737 : "used to calculate the optimal number of CPUs, M, needed to diagonalize a "// &
738 : "full matrix distributed on N processors (FM type). If M < N, the matrix "// &
739 : "is redistributed onto M processors before it is diagonalized. "// &
740 : "The optimal value is calculate according to M = ((K+a*x-1)/(a*x))*a, "// &
741 : "where K is the size of the matrix, and {a, x} are integers defined below. "// &
742 : "The default values have been selected based on timings on a Cray XE6. "// &
743 : "Supports diagonalization libraries SL and ELPA (see keyword ELPA_FORCE_REDISTRIBUTE).", &
744 15884 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
745 :
746 15884 : NULLIFY (keyword)
747 :
748 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_A", &
749 : description="Parameter used for defining the rule which determines the optimal "// &
750 : "number of CPUs needed to diagonalize a full distributed matrix. The optimal "// &
751 : "number of CPUs will be an integer multiple of this variable.", &
752 : usage="PARAMETER_A 4", type_of_var=integer_t, &
753 15884 : default_i_val=4)
754 15884 : CALL section_add_keyword(section, keyword)
755 15884 : CALL keyword_release(keyword)
756 :
757 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_X", &
758 : description="Parameter used for defining the rule which determines the optimal "// &
759 : "number of CPUs needed to diagonalize a full distributed matrix. The optimal "// &
760 : "number of CPUs will be roughly proportional to this value.", &
761 : usage="PARAMETER_X 60", type_of_var=integer_t, &
762 15884 : default_i_val=60)
763 15884 : CALL section_add_keyword(section, keyword)
764 15884 : CALL keyword_release(keyword)
765 :
766 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_FM_REDISTRIBUTE", &
767 : description="Controls printing of information related to this section. For each "// &
768 : "diagonalized matrix, prints the size of the matrix, the optimal number of CPUs, "// &
769 : "as well as notifies if the matrix was redistributed. Useful for testing.", &
770 : usage="PRINT_FM_REDISTRIBUTE", type_of_var=logical_t, &
771 15884 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
772 15884 : CALL section_add_keyword(section, keyword)
773 15884 : CALL keyword_release(keyword)
774 :
775 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_FORCE_REDISTRIBUTE", &
776 : description="Controls how to perform redistribution when ELPA is used for diagonalization. "// &
777 : "By default, redistribution is always performed using the defined rules. "// &
778 : "By turning off this keyword, matrices are redistributed only to prevent crashes in the ELPA "// &
779 : "library which happens when the original matrix is distributed over too many processors.", &
780 : usage="ELPA_FORCE_REDISTRIBUTE", type_of_var=logical_t, &
781 15884 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
782 15884 : CALL section_add_keyword(section, keyword)
783 15884 : CALL keyword_release(keyword)
784 :
785 15884 : END SUBROUTINE create_fm_diag_rules_section
786 :
787 : ! **************************************************************************************************
788 : !> \brief Creates the section for configuring the grid library
789 : !> \param section ...
790 : !> \author Ole Schuett
791 : ! **************************************************************************************************
792 15884 : SUBROUTINE create_grid_section(section)
793 : TYPE(section_type), POINTER :: section
794 :
795 : TYPE(keyword_type), POINTER :: keyword
796 :
797 15884 : CPASSERT(.NOT. ASSOCIATED(section))
798 : CALL section_create(section, __LOCATION__, name="GRID", &
799 : description="Configuration options for the grid library, "// &
800 : "which performs e.g. the collocate and integrate of the GPW method.", &
801 15884 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
802 :
803 15884 : NULLIFY (keyword)
804 : CALL keyword_create(keyword, __LOCATION__, name="BACKEND", &
805 : description="Selects the backed used by the grid library.", &
806 : default_i_val=GRID_BACKEND_AUTO, &
807 : enum_i_vals=[GRID_BACKEND_AUTO, GRID_BACKEND_REF, GRID_BACKEND_CPU, &
808 : GRID_BACKEND_DGEMM, GRID_BACKEND_GPU], &
809 : enum_c_vals=s2a("AUTO", "REFERENCE", "CPU", "DGEMM", "GPU"), &
810 : enum_desc=s2a("Let the grid library pick the backend automatically", &
811 : "Reference backend implementation", &
812 : "Optimized CPU backend", &
813 : "Alternative CPU backend based on DGEMM", &
814 15884 : "GPU backend optimized for NVIDIA and AMD GPU"))
815 15884 : CALL section_add_keyword(section, keyword)
816 15884 : CALL keyword_release(keyword)
817 :
818 : CALL keyword_create(keyword, __LOCATION__, name="VALIDATE", &
819 : description="When enabled the reference backend is run in shadow mode "// &
820 : "and its results are compared with those from the selected backend. "// &
821 : "If the two results differ by too much then the calculation is aborted.", &
822 15884 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
823 15884 : CALL section_add_keyword(section, keyword)
824 15884 : CALL keyword_release(keyword)
825 :
826 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_CUTOFF", &
827 : description="When enabled the cpu backend "// &
828 : "apply a spherical cutoff on the top of the cube. "// &
829 : "There is a performance penalty using it in "// &
830 : "combination with the cpu backend but it is on by "// &
831 : "default for the regtests", default_l_val=.TRUE., &
832 15884 : lone_keyword_l_val=.TRUE.)
833 15884 : CALL section_add_keyword(section, keyword)
834 15884 : CALL keyword_release(keyword)
835 :
836 15884 : END SUBROUTINE create_grid_section
837 :
838 : END MODULE input_cp2k_global
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