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 16152 : 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 16152 : NULLIFY (print_key)
100 16152 : 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 16152 : n_keywords=7, n_subsections=0, repeats=.FALSE.)
105 :
106 16152 : 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 16152 : enum_i_vals=[BLACS_GRID_SQUARE, BLACS_GRID_ROW, BLACS_GRID_COL])
114 16152 : CALL section_add_keyword(section, keyword)
115 16152 : 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 16152 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
122 16152 : CALL section_add_keyword(section, keyword)
123 16152 : 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 16152 : default_i_val=FM_DIAG_TYPE_DEFAULT)
141 16152 : CALL section_add_keyword(section, keyword)
142 16152 : CALL keyword_release(keyword)
143 :
144 : CALL keyword_create(keyword, __LOCATION__, name="DIRECT_GENERALIZED_DIAGONALIZATION", &
145 : description="Request direct generalized eigenvalue problem diagonalization "// &
146 : "without a CP2K-side Cholesky reduction in supported dense matrix paths. "// &
147 : "The eigensolver is still selected by PREFERRED_DIAG_LIBRARY.", &
148 : usage="DIRECT_GENERALIZED_DIAGONALIZATION", &
149 16152 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
150 16152 : CALL section_add_keyword(section, keyword)
151 16152 : CALL keyword_release(keyword)
152 :
153 : CALL keyword_create(keyword, __LOCATION__, name="PREFERRED_CHOLESKY_LIBRARY", &
154 : description="Specifies Cholesky decomposition library to be used. If not available, "// &
155 : "the ScaLAPACK library is used", &
156 : usage="PREFERRED_CHOLESKY_LIBRARY DLAF", &
157 : enum_i_vals=[FM_CHOLESKY_TYPE_SCALAPACK, &
158 : FM_CHOLESKY_TYPE_SCALAPACK, &
159 : FM_CHOLESKY_TYPE_DLAF], &
160 : enum_c_vals=s2a("ScaLAPACK", "SL", "DLAF"), &
161 : enum_desc=s2a("ScaLAPACK library", &
162 : "ScaLAPACK library (shorthand)", &
163 : "DLA-Future (CUDA/HIP GPU library)"), &
164 16152 : default_i_val=FM_CHOLESKY_TYPE_DEFAULT)
165 16152 : CALL section_add_keyword(section, keyword)
166 16152 : CALL keyword_release(keyword)
167 :
168 : #if defined(__SPLA) && defined(__OFFLOAD_GEMM)
169 : default_dgemm = do_dgemm_spla
170 : #else
171 16152 : default_dgemm = do_dgemm_blas
172 : #endif
173 : CALL keyword_create(keyword, __LOCATION__, name="PREFERRED_DGEMM_LIBRARY", &
174 : description="Specifies the DGEMM library to be used. If not available, "// &
175 : "the BLAS routine is used. This keyword affects some DGEMM calls in the WFC code and turns on their "// &
176 : "acceleration with SpLA. This keyword affects only local DGEMM calls, not the calls to PDGEMM "// &
177 : "(see keyword FM%TYPE_OF_MATRIX_MULTIPLICATION).", &
178 : usage="PREFERRED_DGEMM_LIBRARY SPLA", &
179 : default_i_val=default_dgemm, &
180 : enum_i_vals=[do_dgemm_spla, do_dgemm_blas], &
181 : enum_c_vals=s2a("SPLA", "BLAS"), &
182 16152 : enum_desc=s2a("SPLA library", "BLAS library"))
183 16152 : CALL section_add_keyword(section, keyword)
184 16152 : CALL keyword_release(keyword)
185 :
186 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CHECK_DIAG", &
187 : description="Check that the orthonormality of the eigenvectors after a diagonalization "// &
188 : "fulfills the specified numerical accuracy. A negative threshold value disables the check.", &
189 : usage="EPS_CHECK_DIAG 1.0E-14", &
190 16152 : default_r_val=-1.0_dp)
191 16152 : CALL section_add_keyword(section, keyword)
192 16152 : CALL keyword_release(keyword)
193 :
194 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_KERNEL", &
195 : description="Specifies the kernel to be used when ELPA is in use", &
196 : default_i_val=elpa_kernel_ids(1), &
197 : enum_i_vals=elpa_kernel_ids, &
198 : enum_c_vals=elpa_kernel_names, &
199 16152 : enum_desc=elpa_kernel_descriptions)
200 16152 : CALL section_add_keyword(section, keyword)
201 16152 : CALL keyword_release(keyword)
202 :
203 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_NEIGVEC_MIN", &
204 : description="Minimum number of eigenvectors for the use of the eigensolver from "// &
205 : "the ELPA library. The eigensolver from the ScaLAPACK library is used as fallback "// &
206 : "for all smaller cases", &
207 : usage="ELPA_NEIGVEC_MIN 32", &
208 16152 : default_i_val=MIN(cp_fm_struct_get_nrow_block(), cp_fm_struct_get_ncol_block()))
209 16152 : CALL section_add_keyword(section, keyword)
210 16152 : CALL keyword_release(keyword)
211 :
212 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_QR", &
213 : description="For ELPA, enable a blocked QR step when reducing the input matrix "// &
214 : "to banded form before diagonalization. Requires ELPA version 201505 or newer and "// &
215 : "is automatically deactivated otherwise. QR is activated only when the matrix size "// &
216 : "is suitable. Keyword ELPA_PRINT helps identify suitable cases. Can accelerate "// &
217 : "diagonalization for suitable matrices.", &
218 : usage="ELPA_QR", &
219 16152 : default_l_val=elpa_qr, lone_keyword_l_val=.TRUE.)
220 16152 : CALL section_add_keyword(section, keyword)
221 16152 : CALL keyword_release(keyword)
222 :
223 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_ONE_STAGE", &
224 : description="For ELPA, enable the one-stage solver (instead of the two-stage solver). "// &
225 : "Please note, ELPA_QR and ELPA_KERNEL settings may be ignored.", &
226 : usage="ELPA_ONE_STAGE", &
227 16152 : default_l_val=elpa_one_stage, lone_keyword_l_val=.TRUE.)
228 16152 : CALL section_add_keyword(section, keyword)
229 16152 : CALL keyword_release(keyword)
230 :
231 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_PRINT", &
232 : description="Controls the printing of ELPA diagonalization information. "// &
233 : "Useful for testing purposes, especially together with keyword ELPA_QR.", &
234 16152 : usage="ELPA_PRINT", default_l_val=elpa_print, lone_keyword_l_val=.TRUE.)
235 16152 : CALL section_add_keyword(section, keyword)
236 16152 : CALL keyword_release(keyword)
237 :
238 : CALL keyword_create(keyword, __LOCATION__, name="DLAF_NEIGVEC_MIN", &
239 : description="Minimum number of eigenvectors for the use of the eigensolver from "// &
240 : "the DLA-Future library. The eigensolver from the ScaLAPACK library is used as fallback "// &
241 : "for all smaller cases", &
242 : usage="DLAF_NEIGVEC_MIN 512", &
243 16152 : default_i_val=1024)
244 16152 : CALL section_add_keyword(section, keyword)
245 16152 : CALL keyword_release(keyword)
246 :
247 : CALL keyword_create(keyword, __LOCATION__, name="DLAF_CHOLESKY_N_MIN", &
248 : description="Minimum matrix size for the use of the Cholesky decomposition from "// &
249 : "the DLA-Future library. The Cholesky decomposition from the ScaLAPACK library is used as fallback "// &
250 : "for all smaller cases", &
251 : usage="DLAF_CHOLESKY_N_MIN 512", &
252 16152 : default_i_val=1024)
253 16152 : CALL section_add_keyword(section, keyword)
254 16152 : CALL keyword_release(keyword)
255 :
256 : CALL keyword_create( &
257 : keyword, __LOCATION__, name="PREFERRED_FFT_LIBRARY", &
258 : description="Specifies the FFT library which should be preferred. "// &
259 : "If it is not available, use FFTW3 if this is linked in, if FFTW3 is not available use FFTSG. "// &
260 : "Improved performance with FFTW3 can be obtained specifying a proper value for FFTW_PLAN_TYPE. "// &
261 : "Contrary to earlier CP2K versions, all libraries will result in the same grids, "// &
262 : "i.e. the subset of grids which all FFT libraries can transform. "// &
263 : "See EXTENDED_FFT_LENGTHS if larger FFTs or grids that more precisely match a given cutoff are needed, "// &
264 : "or older results need to be reproduced. "// &
265 : "FFTW3 is often (close to) optimal, and well tested with CP2K.", &
266 : usage="PREFERRED_FFT_LIBRARY FFTW3", &
267 : citations=[Frigo2005], &
268 : default_i_val=do_fft_fftw3, &
269 : enum_i_vals=[do_fft_sg, do_fft_fftw3, do_fft_fftw3], &
270 : enum_c_vals=s2a("FFTSG", "FFTW3", "FFTW"), &
271 : enum_desc=s2a("Stefan Goedecker's FFT (FFTSG), always available, "// &
272 : "will be used in case a FFT library is specified and not available.", &
273 : "a fast portable FFT library. Recommended. "// &
274 : "See also the FFTW_PLAN_TYPE, and FFTW_WISDOM_FILE_NAME keywords.", &
275 32304 : "Same as FFTW3 (for compatibility with CP2K 2.3)"))
276 16152 : CALL section_add_keyword(section, keyword)
277 16152 : CALL keyword_release(keyword)
278 :
279 : CALL keyword_create(keyword, __LOCATION__, name="FFTW_WISDOM_FILE_NAME", &
280 : description="The name of the file that contains wisdom (pre-planned FFTs) for use with FFTW3. "// &
281 : "Using wisdom can significantly speed up the FFTs (see the FFTW homepage for details). "// &
282 : "Note that wisdom is not transferable between different computer (architectures). "// &
283 : "Wisdom can be generated using the fftw-wisdom tool that is part of the fftw installation. "// &
284 : "cp2k/tools/cp2k-wisdom is a script that contains some additional info, and can help "// &
285 : "to generate a useful default for /etc/fftw/wisdom or particular values for a given simulation.", &
286 16152 : usage="FFTW_WISDOM_FILE_NAME wisdom.dat", default_lc_val="/etc/fftw/wisdom")
287 16152 : CALL section_add_keyword(section, keyword)
288 16152 : CALL keyword_release(keyword)
289 :
290 : CALL keyword_create(keyword, __LOCATION__, name="FFTW_PLAN_TYPE", &
291 : description="FFTW can have improved performance if it is allowed to plan with "// &
292 : "explicit measurements which strategy is best for a given FFT. "// &
293 : "While a plan based on measurements is generally faster, "// &
294 : "differences in machine load will lead to different plans for the same input file, "// &
295 : "and thus numerics for the FFTs will be slightly different from run to run. "// &
296 : "PATIENT planning is recommended for long ab initio MD runs.", &
297 : usage="FFTW_PLAN_TYPE PATIENT", &
298 : citations=[Frigo2005], &
299 : default_i_val=fftw_plan_estimate, &
300 : enum_i_vals=[fftw_plan_estimate, fftw_plan_measure, fftw_plan_patient, fftw_plan_exhaustive], &
301 : enum_c_vals=s2a("ESTIMATE", &
302 : "MEASURE", &
303 : "PATIENT", &
304 : "EXHAUSTIVE"), &
305 : enum_desc=s2a("Quick estimate, no runtime measurements.", &
306 : "Quick measurement, somewhat faster FFTs.", &
307 : "Measurements trying a wider range of possibilities.", &
308 32304 : "Measurements trying all possibilities - use with caution."))
309 16152 : CALL section_add_keyword(section, keyword)
310 16152 : CALL keyword_release(keyword)
311 :
312 : CALL keyword_create(keyword, __LOCATION__, name="EXTENDED_FFT_LENGTHS", &
313 : description="Use fft library specific values for the allows number of points in FFTs. "// &
314 : "The default is to use the internal FFT lengths. For external fft libraries this may "// &
315 : "create an error at the external library level, because the length provided by cp2k is "// &
316 : "not supported by the external library. In this case switch on this keyword "// &
317 : "to obtain, with certain fft libraries, lengths matching the external fft library lengths, or "// &
318 : "larger allowed grids, or grids that more precisely match a given cutoff. "// &
319 : "IMPORTANT NOTE: in this case, the actual grids used in CP2K depends on the FFT library. "// &
320 : "A change of FFT library must therefore be considered equivalent to a change of basis, "// &
321 : "which implies a change of total energy.", &
322 : usage="EXTENDED_FFT_LENGTHS", &
323 16152 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
324 16152 : CALL section_add_keyword(section, keyword)
325 16152 : CALL keyword_release(keyword)
326 :
327 : CALL keyword_create(keyword, __LOCATION__, name="FFT_POOL_SCRATCH_LIMIT", &
328 : description="Limits the memory usage of the FFT scratch pool, potentially reducing efficiency a bit", &
329 16152 : usage="FFT_POOL_SCRATCH_LIMIT {INTEGER}", default_i_val=15)
330 16152 : CALL section_add_keyword(section, keyword)
331 16152 : CALL keyword_release(keyword)
332 :
333 : CALL keyword_create(keyword, __LOCATION__, name="ALLTOALL_SGL", &
334 : description="All-to-all communication (FFT) should use single precision", &
335 : usage="ALLTOALL_SGL YES", &
336 16152 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
337 16152 : CALL section_add_keyword(section, keyword)
338 16152 : CALL keyword_release(keyword)
339 :
340 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_LEVEL", &
341 : variants=["IOLEVEL"], &
342 : description="How much output is written out.", &
343 : usage="PRINT_LEVEL HIGH", &
344 : default_i_val=medium_print_level, enum_c_vals= &
345 : s2a("SILENT", "LOW", "MEDIUM", "HIGH", "DEBUG"), &
346 : enum_desc=s2a("Almost no output", &
347 : "Little output", "Quite some output", "Lots of output", &
348 : "Everything is written out, useful for debugging purposes only"), &
349 : enum_i_vals=[silent_print_level, low_print_level, medium_print_level, &
350 32304 : high_print_level, debug_print_level])
351 16152 : CALL section_add_keyword(section, keyword)
352 16152 : CALL keyword_release(keyword)
353 :
354 : CALL keyword_create( &
355 : keyword, __LOCATION__, name="PROGRAM_NAME", &
356 : variants=["PROGRAM"], &
357 : description="Which program should be run", &
358 : usage="PROGRAM_NAME {STRING}", &
359 : enum_c_vals=s2a("ATOM", "FARMING", "TEST", "CP2K", "OPTIMIZE_INPUT", "OPTIMIZE_BASIS", "TMC", "MC_ANALYSIS", "SWARM"), &
360 : enum_desc=s2a("Runs single atom calculations", &
361 : "Runs N independent jobs in a single run", &
362 : "Do some benchmarking and testing", &
363 : "Runs one of the CP2K package", &
364 : "A tool to optimize parameters in a CP2K input", &
365 : "A tool to create a MOLOPT or ADMM basis for a given set"// &
366 : " of training structures", &
367 : "Runs Tree Monte Carlo algorithm using additional input file(s)", &
368 : "Runs (Tree) Monte Carlo trajectory file analysis", &
369 : "Runs swarm based calculation"), &
370 : enum_i_vals=[do_atom, do_farming, do_test, do_cp2k, do_optimize_input, &
371 : do_opt_basis, do_tree_mc, do_tree_mc_ana, do_swarm], &
372 32304 : default_i_val=do_cp2k)
373 16152 : CALL section_add_keyword(section, keyword)
374 16152 : CALL keyword_release(keyword)
375 :
376 : CALL keyword_create(keyword, __LOCATION__, name="PROJECT_NAME", &
377 : variants=["PROJECT"], &
378 : description="Name of the project (used to build the name of the "// &
379 : "trajectory, and other files generated by the program)", &
380 : usage="PROJECT_NAME {STRING}", &
381 32304 : default_c_val="PROJECT")
382 16152 : CALL section_add_keyword(section, keyword)
383 16152 : CALL keyword_release(keyword)
384 :
385 : CALL keyword_create(keyword, __LOCATION__, name="OUTPUT_FILE_NAME", &
386 : description="Name of the output file. "// &
387 : "Relevant only if automatically started (through farming for example). "// &
388 : "If empty uses the project name as basis for it.", &
389 16152 : usage="OUTPUT_FILE_NAME {filename}", default_lc_val="")
390 16152 : CALL section_add_keyword(section, keyword)
391 16152 : CALL keyword_release(keyword)
392 :
393 : CALL keyword_create( &
394 : keyword, __LOCATION__, name="RUN_TYPE", &
395 : description="Selects the top-level task CP2K should run, such as an energy, "// &
396 : "energy-and-force, molecular dynamics, geometry optimization, or response calculation.", &
397 : usage="RUN_TYPE MD", &
398 : default_i_val=energy_force_run, &
399 : citations=[Ceriotti2014, Schonherr2014], &
400 : enum_c_vals=s2a("NONE", "ENERGY", "ENERGY_FORCE", "MD", "GEO_OPT", &
401 : "MC", "DEBUG", "BSSE", "LR", "PINT", "VIBRATIONAL_ANALYSIS", &
402 : "BAND", "CELL_OPT", "WFN_OPT", "WAVEFUNCTION_OPTIMIZATION", &
403 : "MOLECULAR_DYNAMICS", "GEOMETRY_OPTIMIZATION", "MONTECARLO", &
404 : "LINEAR_RESPONSE", "NORMAL_MODES", "RT_PROPAGATION", &
405 : "EHRENFEST_DYN", "TAMC", "TMC", "DRIVER", "NEGF", "MIMIC"), &
406 : enum_i_vals=[none_run, energy_run, energy_force_run, mol_dyn_run, &
407 : geo_opt_run, mon_car_run, debug_run, &
408 : bsse_run, linear_response_run, pint_run, vib_anal, do_band, &
409 : cell_opt_run, energy_run, energy_run, mol_dyn_run, geo_opt_run, &
410 : mon_car_run, linear_response_run, &
411 : vib_anal, real_time_propagation, ehrenfest, do_tamc, tree_mc_run, &
412 : driver_run, negf_run, mimic_run], &
413 : enum_desc=s2a("Perform no tasks", "Computes energy", "Computes energy and forces", &
414 : "Molecular Dynamics", "Geometry Optimization", "Monte Carlo", &
415 : "Performs a Debug analysis", "Basis set superposition error", "Linear Response", &
416 : "Path integral", "Vibrational analysis", "Band methods", &
417 : "Cell optimization. Both cell vectors and atomic positions are optimised.", &
418 : "Alias for ENERGY", "Alias for ENERGY", "Alias for MD", "Alias for GEO_OPT", &
419 : "Alias for MC", "Alias for LR", "Alias for VIBRATIONAL_ANALYSIS", &
420 : "Real Time propagation run (fixed ionic positions)", &
421 : "Ehrenfest dynamics (using real time propagation of the wavefunction)", &
422 : "Temperature Accelerated Monte Carlo (TAMC)", &
423 : "Tree Monte Carlo (TMC), a pre-sampling MC algorithm", &
424 : "i-PI driver mode", &
425 : "Non-equilibrium Green's function method", &
426 48456 : "Run as a client in a simulation through the MiMiC framework"))
427 16152 : CALL section_add_keyword(section, keyword)
428 16152 : 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 32304 : usage="WALLTIME {real} or {HH:MM:SS}", default_lc_val="")
434 16152 : CALL section_add_keyword(section, keyword)
435 16152 : 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 16152 : usage="ECHO_INPUT NO", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
441 16152 : CALL section_add_keyword(section, keyword)
442 16152 : 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 16152 : usage="ECHO_ALL_HOSTS NO", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
447 16152 : CALL section_add_keyword(section, keyword)
448 16152 : 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 16152 : usage="ENABLE_MPI_IO FALSE", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
455 16152 : CALL section_add_keyword(section, keyword)
456 16152 : 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 16152 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
462 16152 : CALL section_add_keyword(section, keyword)
463 16152 : 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 16152 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
469 16152 : CALL section_add_keyword(section, keyword)
470 16152 : 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 16152 : usage="TRACE_MAX 100", default_i_val=HUGE(0))
476 16152 : CALL section_add_keyword(section, keyword)
477 16152 : 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 16152 : n_var=-1)
484 16152 : CALL section_add_keyword(section, keyword)
485 16152 : 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 16152 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
492 16152 : CALL section_add_keyword(section, keyword)
493 16152 : 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 16152 : enum_i_vals=[CALLGRAPH_NONE, CALLGRAPH_MASTER, CALLGRAPH_ALL])
506 16152 : CALL section_add_keyword(section, keyword)
507 16152 : 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 16152 : usage="CALLGRAPH_FILE_NAME {filename}", default_lc_val="")
513 16152 : CALL section_add_keyword(section, keyword)
514 16152 : 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 16152 : default_i_vals=[2000])
525 16152 : CALL section_add_keyword(section, keyword)
526 16152 : 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 16152 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
533 16152 : CALL section_add_keyword(section, keyword)
534 16152 : 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 16152 : 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 16152 : default_r_val=0.02_dp)
545 16152 : CALL section_add_keyword(print_key, keyword)
546 16152 : 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 16152 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
553 16152 : CALL section_add_keyword(print_key, keyword)
554 16152 : 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 16152 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
562 16152 : CALL section_add_keyword(print_key, keyword)
563 16152 : 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 16152 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
569 16152 : CALL section_add_keyword(print_key, keyword)
570 16152 : 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 16152 : default_i_val=default_timings_level, lone_keyword_i_val=default_timings_level)
577 16152 : CALL section_add_keyword(print_key, keyword)
578 16152 : CALL keyword_release(keyword)
579 :
580 16152 : CALL section_add_subsection(section, print_key)
581 16152 : 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 16152 : print_level=silent_print_level, filename="__STD_OUT__")
586 16152 : CALL section_add_subsection(section, print_key)
587 16152 : 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 16152 : print_level=silent_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
592 16152 : CALL section_add_subsection(section, print_key)
593 16152 : 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 16152 : 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 16152 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
602 16152 : CALL section_add_keyword(print_key, keyword)
603 16152 : CALL keyword_release(keyword)
604 : CALL keyword_create(keyword, __LOCATION__, name="physcon", &
605 : description="if the printkey is active prints the physical constants", &
606 16152 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
607 16152 : CALL section_add_keyword(print_key, keyword)
608 16152 : 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 16152 : default_i_val=-1, type_of_var=integer_t)
612 16152 : CALL section_add_keyword(print_key, keyword)
613 16152 : 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 16152 : lone_keyword_l_val=.TRUE.)
618 16152 : CALL section_add_keyword(print_key, keyword)
619 16152 : 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 16152 : lone_keyword_l_val=.TRUE.)
625 16152 : CALL section_add_keyword(print_key, keyword)
626 16152 : 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 16152 : lone_keyword_l_val=.TRUE.)
633 16152 : CALL section_add_keyword(print_key, keyword)
634 16152 : CALL keyword_release(keyword)
635 :
636 16152 : CALL section_add_subsection(section, print_key)
637 16152 : CALL section_release(print_key)
638 16152 : NULLIFY (sub_section)
639 : ! FM section
640 16152 : CALL create_fm_section(sub_section)
641 16152 : CALL section_add_subsection(section, sub_section)
642 16152 : CALL section_release(sub_section)
643 : ! DBCSR options
644 16152 : CALL create_dbcsr_section(sub_section)
645 16152 : CALL section_add_subsection(section, sub_section)
646 16152 : CALL section_release(sub_section)
647 : ! FM diagonalization redistribution rules
648 16152 : CALL create_fm_diag_rules_section(sub_section)
649 16152 : CALL section_add_subsection(section, sub_section)
650 16152 : CALL section_release(sub_section)
651 : ! Grid library
652 16152 : CALL create_grid_section(sub_section)
653 16152 : CALL section_add_subsection(section, sub_section)
654 16152 : CALL section_release(sub_section)
655 :
656 16152 : 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 16152 : SUBROUTINE create_fm_section(section)
665 : TYPE(section_type), POINTER :: section
666 :
667 : INTEGER :: default_matmul
668 : TYPE(keyword_type), POINTER :: keyword
669 :
670 16152 : CPASSERT(.NOT. ASSOCIATED(section))
671 : CALL section_create(section, __LOCATION__, name="FM", &
672 : description="Configuration options for the full matrices.", &
673 16152 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
674 :
675 16152 : 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 16152 : default_i_val=cp_fm_struct_get_nrow_block())
682 16152 : CALL section_add_keyword(section, keyword)
683 16152 : 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 16152 : default_i_val=cp_fm_struct_get_ncol_block())
690 16152 : CALL section_add_keyword(section, keyword)
691 16152 : 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 16152 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
698 16152 : CALL section_add_keyword(section, keyword)
699 16152 : CALL keyword_release(keyword)
700 :
701 : #if defined(__COSMA)
702 16152 : 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 16152 : "COSMA is employed. See <https://github.com/eth-cscs/COSMA>."))
718 16152 : CALL section_add_keyword(section, keyword)
719 16152 : CALL keyword_release(keyword)
720 :
721 : !
722 16152 : 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 16152 : SUBROUTINE create_fm_diag_rules_section(section)
730 : TYPE(section_type), POINTER :: section
731 :
732 : TYPE(keyword_type), POINTER :: keyword
733 :
734 16152 : 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 16152 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
745 :
746 16152 : 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 16152 : default_i_val=4)
754 16152 : CALL section_add_keyword(section, keyword)
755 16152 : 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 16152 : default_i_val=60)
763 16152 : CALL section_add_keyword(section, keyword)
764 16152 : 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 16152 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
772 16152 : CALL section_add_keyword(section, keyword)
773 16152 : 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 16152 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
782 16152 : CALL section_add_keyword(section, keyword)
783 16152 : CALL keyword_release(keyword)
784 :
785 16152 : 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 16152 : SUBROUTINE create_grid_section(section)
793 : TYPE(section_type), POINTER :: section
794 :
795 : TYPE(keyword_type), POINTER :: keyword
796 :
797 16152 : 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 16152 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
802 :
803 16152 : 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, GRID_BACKEND_HIP], &
809 : enum_c_vals=s2a("AUTO", "REFERENCE", "CPU", "DGEMM", "GPU", "HIP"), &
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 : "GPU backend optimized for CUDA that also supports HIP", &
815 16152 : "HIP backend optimized for ROCm"))
816 16152 : CALL section_add_keyword(section, keyword)
817 16152 : CALL keyword_release(keyword)
818 :
819 : CALL keyword_create(keyword, __LOCATION__, name="VALIDATE", &
820 : description="When enabled the reference backend is run in shadow mode "// &
821 : "and its results are compared with those from the selected backend. "// &
822 : "If the two results differ by too much then the calculation is aborted.", &
823 16152 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
824 16152 : CALL section_add_keyword(section, keyword)
825 16152 : CALL keyword_release(keyword)
826 :
827 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_CUTOFF", &
828 : description="When enabled the cpu backend "// &
829 : "apply a spherical cutoff on the top of the cube. "// &
830 : "There is a performance penalty using it in "// &
831 : "combination with the cpu backend but it is on by "// &
832 : "default for the regtests", default_l_val=.TRUE., &
833 16152 : lone_keyword_l_val=.TRUE.)
834 16152 : CALL section_add_keyword(section, keyword)
835 16152 : CALL keyword_release(keyword)
836 :
837 16152 : END SUBROUTINE create_grid_section
838 :
839 : END MODULE input_cp2k_global
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