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 15445 : 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 15445 : NULLIFY (print_key)
100 15445 : 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 15445 : n_keywords=7, n_subsections=0, repeats=.FALSE.)
105 :
106 15445 : 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 15445 : enum_i_vals=[BLACS_GRID_SQUARE, BLACS_GRID_ROW, BLACS_GRID_COL])
114 15445 : CALL section_add_keyword(section, keyword)
115 15445 : 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 15445 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
122 15445 : CALL section_add_keyword(section, keyword)
123 15445 : 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 15445 : default_i_val=FM_DIAG_TYPE_DEFAULT)
141 15445 : CALL section_add_keyword(section, keyword)
142 15445 : CALL keyword_release(keyword)
143 :
144 : CALL keyword_create(keyword, __LOCATION__, name="PREFERRED_CHOLESKY_LIBRARY", &
145 : description="Specifies Cholesky decomposition library to be used. If not available, "// &
146 : "the ScaLAPACK library is used", &
147 : usage="PREFERRED_CHOLESKY_LIBRARY DLAF", &
148 : enum_i_vals=[FM_CHOLESKY_TYPE_SCALAPACK, &
149 : FM_CHOLESKY_TYPE_SCALAPACK, &
150 : FM_CHOLESKY_TYPE_DLAF], &
151 : enum_c_vals=s2a("ScaLAPACK", "SL", "DLAF"), &
152 : enum_desc=s2a("ScaLAPACK library", &
153 : "ScaLAPACK library (shorthand)", &
154 : "DLA-Future (CUDA/HIP GPU library)"), &
155 15445 : default_i_val=FM_CHOLESKY_TYPE_DEFAULT)
156 15445 : CALL section_add_keyword(section, keyword)
157 15445 : CALL keyword_release(keyword)
158 :
159 : #if defined(__SPLA) && defined(__OFFLOAD_GEMM)
160 : default_dgemm = do_dgemm_spla
161 : #else
162 15445 : default_dgemm = do_dgemm_blas
163 : #endif
164 : CALL keyword_create(keyword, __LOCATION__, name="PREFERRED_DGEMM_LIBRARY", &
165 : description="Specifies the DGEMM library to be used. If not available, "// &
166 : "the BLAS routine is used. This keyword affects some DGEMM calls in the WFC code and turns on their "// &
167 : "acceleration with SpLA. This keyword affects only local DGEMM calls, not the calls to PDGEMM "// &
168 : "(see keyword FM%TYPE_OF_MATRIX_MULTIPLICATION).", &
169 : usage="PREFERRED_DGEMM_LIBRARY SPLA", &
170 : default_i_val=default_dgemm, &
171 : enum_i_vals=[do_dgemm_spla, do_dgemm_blas], &
172 : enum_c_vals=s2a("SPLA", "BLAS"), &
173 15445 : enum_desc=s2a("SPLA library", "BLAS library"))
174 15445 : CALL section_add_keyword(section, keyword)
175 15445 : CALL keyword_release(keyword)
176 :
177 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CHECK_DIAG", &
178 : description="Check that the orthonormality of the eigenvectors after a diagonalization "// &
179 : "fulfills the specified numerical accuracy. A negative threshold value disables the check.", &
180 : usage="EPS_CHECK_DIAG 1.0E-14", &
181 15445 : default_r_val=-1.0_dp)
182 15445 : CALL section_add_keyword(section, keyword)
183 15445 : CALL keyword_release(keyword)
184 :
185 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_KERNEL", &
186 : description="Specifies the kernel to be used when ELPA is in use", &
187 : default_i_val=elpa_kernel_ids(1), &
188 : enum_i_vals=elpa_kernel_ids, &
189 : enum_c_vals=elpa_kernel_names, &
190 15445 : enum_desc=elpa_kernel_descriptions)
191 15445 : CALL section_add_keyword(section, keyword)
192 15445 : CALL keyword_release(keyword)
193 :
194 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_NEIGVEC_MIN", &
195 : description="Minimum number of eigenvectors for the use of the eigensolver from "// &
196 : "the ELPA library. The eigensolver from the ScaLAPACK library is used as fallback "// &
197 : "for all smaller cases", &
198 : usage="ELPA_NEIGVEC_MIN 32", &
199 15445 : default_i_val=MIN(cp_fm_struct_get_nrow_block(), cp_fm_struct_get_ncol_block()))
200 15445 : CALL section_add_keyword(section, keyword)
201 15445 : CALL keyword_release(keyword)
202 :
203 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_QR", &
204 : description="For ELPA, enable a blocked QR step when reducing the input matrix "// &
205 : "to banded form before diagonalization. Requires ELPA version 201505 or newer and "// &
206 : "is automatically deactivated otherwise. QR is activated only when the matrix size "// &
207 : "is suitable. Keyword ELPA_PRINT helps identify suitable cases. Can accelerate "// &
208 : "diagonalization for suitable matrices.", &
209 : usage="ELPA_QR", &
210 15445 : default_l_val=elpa_qr, lone_keyword_l_val=.TRUE.)
211 15445 : CALL section_add_keyword(section, keyword)
212 15445 : CALL keyword_release(keyword)
213 :
214 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_ONE_STAGE", &
215 : description="For ELPA, enable the one-stage solver (instead of the two-stage solver). "// &
216 : "Please note, ELPA_QR and ELPA_KERNEL settings may be ignored.", &
217 : usage="ELPA_ONE_STAGE", &
218 15445 : default_l_val=elpa_one_stage, lone_keyword_l_val=.TRUE.)
219 15445 : CALL section_add_keyword(section, keyword)
220 15445 : CALL keyword_release(keyword)
221 :
222 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_PRINT", &
223 : description="Controls the printing of ELPA diagonalization information. "// &
224 : "Useful for testing purposes, especially together with keyword ELPA_QR.", &
225 15445 : usage="ELPA_PRINT", default_l_val=elpa_print, lone_keyword_l_val=.TRUE.)
226 15445 : CALL section_add_keyword(section, keyword)
227 15445 : CALL keyword_release(keyword)
228 :
229 : CALL keyword_create(keyword, __LOCATION__, name="DLAF_NEIGVEC_MIN", &
230 : description="Minimum number of eigenvectors for the use of the eigensolver from "// &
231 : "the DLA-Future library. The eigensolver from the ScaLAPACK library is used as fallback "// &
232 : "for all smaller cases", &
233 : usage="DLAF_NEIGVEC_MIN 512", &
234 15445 : default_i_val=1024)
235 15445 : CALL section_add_keyword(section, keyword)
236 15445 : CALL keyword_release(keyword)
237 :
238 : CALL keyword_create(keyword, __LOCATION__, name="DLAF_CHOLESKY_N_MIN", &
239 : description="Minimum matrix size for the use of the Cholesky decomposition from "// &
240 : "the DLA-Future library. The Cholesky decomposition from the ScaLAPACK library is used as fallback "// &
241 : "for all smaller cases", &
242 : usage="DLAF_CHOLESKY_N_MIN 512", &
243 15445 : default_i_val=1024)
244 15445 : CALL section_add_keyword(section, keyword)
245 15445 : CALL keyword_release(keyword)
246 :
247 : CALL keyword_create( &
248 : keyword, __LOCATION__, name="PREFERRED_FFT_LIBRARY", &
249 : description="Specifies the FFT library which should be preferred. "// &
250 : "If it is not available, use FFTW3 if this is linked in, if FFTW3 is not available use FFTSG. "// &
251 : "Improved performance with FFTW3 can be obtained specifying a proper value for FFTW_PLAN_TYPE. "// &
252 : "Contrary to earlier CP2K versions, all libraries will result in the same grids, "// &
253 : "i.e. the subset of grids which all FFT libraries can transform. "// &
254 : "See EXTENDED_FFT_LENGTHS if larger FFTs or grids that more precisely match a given cutoff are needed, "// &
255 : "or older results need to be reproduced. "// &
256 : "FFTW3 is often (close to) optimal, and well tested with CP2K.", &
257 : usage="PREFERRED_FFT_LIBRARY FFTW3", &
258 : citations=[Frigo2005], &
259 : default_i_val=do_fft_fftw3, &
260 : enum_i_vals=[do_fft_sg, do_fft_fftw3, do_fft_fftw3], &
261 : enum_c_vals=s2a("FFTSG", "FFTW3", "FFTW"), &
262 : enum_desc=s2a("Stefan Goedecker's FFT (FFTSG), always available, "// &
263 : "will be used in case a FFT library is specified and not available.", &
264 : "a fast portable FFT library. Recommended. "// &
265 : "See also the FFTW_PLAN_TYPE, and FFTW_WISDOM_FILE_NAME keywords.", &
266 30890 : "Same as FFTW3 (for compatibility with CP2K 2.3)"))
267 15445 : CALL section_add_keyword(section, keyword)
268 15445 : CALL keyword_release(keyword)
269 :
270 : CALL keyword_create(keyword, __LOCATION__, name="FFTW_WISDOM_FILE_NAME", &
271 : description="The name of the file that contains wisdom (pre-planned FFTs) for use with FFTW3. "// &
272 : "Using wisdom can significantly speed up the FFTs (see the FFTW homepage for details). "// &
273 : "Note that wisdom is not transferable between different computer (architectures). "// &
274 : "Wisdom can be generated using the fftw-wisdom tool that is part of the fftw installation. "// &
275 : "cp2k/tools/cp2k-wisdom is a script that contains some additional info, and can help "// &
276 : "to generate a useful default for /etc/fftw/wisdom or particular values for a given simulation.", &
277 15445 : usage="FFTW_WISDOM_FILE_NAME wisdom.dat", default_lc_val="/etc/fftw/wisdom")
278 15445 : CALL section_add_keyword(section, keyword)
279 15445 : CALL keyword_release(keyword)
280 :
281 : CALL keyword_create(keyword, __LOCATION__, name="FFTW_PLAN_TYPE", &
282 : description="FFTW can have improved performance if it is allowed to plan with "// &
283 : "explicit measurements which strategy is best for a given FFT. "// &
284 : "While a plan based on measurements is generally faster, "// &
285 : "differences in machine load will lead to different plans for the same input file, "// &
286 : "and thus numerics for the FFTs will be slightly different from run to run. "// &
287 : "PATIENT planning is recommended for long ab initio MD runs.", &
288 : usage="FFTW_PLAN_TYPE PATIENT", &
289 : citations=[Frigo2005], &
290 : default_i_val=fftw_plan_estimate, &
291 : enum_i_vals=[fftw_plan_estimate, fftw_plan_measure, fftw_plan_patient, fftw_plan_exhaustive], &
292 : enum_c_vals=s2a("ESTIMATE", &
293 : "MEASURE", &
294 : "PATIENT", &
295 : "EXHAUSTIVE"), &
296 : enum_desc=s2a("Quick estimate, no runtime measurements.", &
297 : "Quick measurement, somewhat faster FFTs.", &
298 : "Measurements trying a wider range of possibilities.", &
299 30890 : "Measurements trying all possibilities - use with caution."))
300 15445 : CALL section_add_keyword(section, keyword)
301 15445 : CALL keyword_release(keyword)
302 :
303 : CALL keyword_create(keyword, __LOCATION__, name="EXTENDED_FFT_LENGTHS", &
304 : description="Use fft library specific values for the allows number of points in FFTs. "// &
305 : "The default is to use the internal FFT lengths. For external fft libraries this may "// &
306 : "create an error at the external library level, because the length provided by cp2k is "// &
307 : "not supported by the external library. In this case switch on this keyword "// &
308 : "to obtain, with certain fft libraries, lengths matching the external fft library lengths, or "// &
309 : "larger allowed grids, or grids that more precisely match a given cutoff. "// &
310 : "IMPORTANT NOTE: in this case, the actual grids used in CP2K depends on the FFT library. "// &
311 : "A change of FFT library must therefore be considered equivalent to a change of basis, "// &
312 : "which implies a change of total energy.", &
313 : usage="EXTENDED_FFT_LENGTHS", &
314 15445 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
315 15445 : CALL section_add_keyword(section, keyword)
316 15445 : CALL keyword_release(keyword)
317 :
318 : CALL keyword_create(keyword, __LOCATION__, name="FFT_POOL_SCRATCH_LIMIT", &
319 : description="Limits the memory usage of the FFT scratch pool, potentially reducing efficiency a bit", &
320 15445 : usage="FFT_POOL_SCRATCH_LIMIT {INTEGER}", default_i_val=15)
321 15445 : CALL section_add_keyword(section, keyword)
322 15445 : CALL keyword_release(keyword)
323 :
324 : CALL keyword_create(keyword, __LOCATION__, name="ALLTOALL_SGL", &
325 : description="All-to-all communication (FFT) should use single precision", &
326 : usage="ALLTOALL_SGL YES", &
327 15445 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
328 15445 : CALL section_add_keyword(section, keyword)
329 15445 : CALL keyword_release(keyword)
330 :
331 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_LEVEL", &
332 : variants=["IOLEVEL"], &
333 : description="How much output is written out.", &
334 : usage="PRINT_LEVEL HIGH", &
335 : default_i_val=medium_print_level, enum_c_vals= &
336 : s2a("SILENT", "LOW", "MEDIUM", "HIGH", "DEBUG"), &
337 : enum_desc=s2a("Almost no output", &
338 : "Little output", "Quite some output", "Lots of output", &
339 : "Everything is written out, useful for debugging purposes only"), &
340 : enum_i_vals=[silent_print_level, low_print_level, medium_print_level, &
341 30890 : high_print_level, debug_print_level])
342 15445 : CALL section_add_keyword(section, keyword)
343 15445 : CALL keyword_release(keyword)
344 :
345 : CALL keyword_create( &
346 : keyword, __LOCATION__, name="PROGRAM_NAME", &
347 : variants=["PROGRAM"], &
348 : description="Which program should be run", &
349 : usage="PROGRAM_NAME {STRING}", &
350 : enum_c_vals=s2a("ATOM", "FARMING", "TEST", "CP2K", "OPTIMIZE_INPUT", "OPTIMIZE_BASIS", "TMC", "MC_ANALYSIS", "SWARM"), &
351 : enum_desc=s2a("Runs single atom calculations", &
352 : "Runs N independent jobs in a single run", &
353 : "Do some benchmarking and testing", &
354 : "Runs one of the CP2K package", &
355 : "A tool to optimize parameters in a CP2K input", &
356 : "A tool to create a MOLOPT or ADMM basis for a given set"// &
357 : " of training structures", &
358 : "Runs Tree Monte Carlo algorithm using additional input file(s)", &
359 : "Runs (Tree) Monte Carlo trajectory file analysis", &
360 : "Runs swarm based calculation"), &
361 : enum_i_vals=[do_atom, do_farming, do_test, do_cp2k, do_optimize_input, &
362 : do_opt_basis, do_tree_mc, do_tree_mc_ana, do_swarm], &
363 30890 : default_i_val=do_cp2k)
364 15445 : CALL section_add_keyword(section, keyword)
365 15445 : CALL keyword_release(keyword)
366 :
367 : CALL keyword_create(keyword, __LOCATION__, name="PROJECT_NAME", &
368 : variants=["PROJECT"], &
369 : description="Name of the project (used to build the name of the "// &
370 : "trajectory, and other files generated by the program)", &
371 : usage="PROJECT_NAME {STRING}", &
372 30890 : default_c_val="PROJECT")
373 15445 : CALL section_add_keyword(section, keyword)
374 15445 : CALL keyword_release(keyword)
375 :
376 : CALL keyword_create(keyword, __LOCATION__, name="OUTPUT_FILE_NAME", &
377 : description="Name of the output file. "// &
378 : "Relevant only if automatically started (through farming for example). "// &
379 : "If empty uses the project name as basis for it.", &
380 15445 : usage="OUTPUT_FILE_NAME {filename}", default_lc_val="")
381 15445 : CALL section_add_keyword(section, keyword)
382 15445 : CALL keyword_release(keyword)
383 :
384 : CALL keyword_create( &
385 : keyword, __LOCATION__, name="RUN_TYPE", &
386 : description="Type of run that you want to perform Geometry "// &
387 : "optimization, md, montecarlo,...", &
388 : usage="RUN_TYPE MD", &
389 : default_i_val=energy_force_run, &
390 : citations=[Ceriotti2014, Schonherr2014], &
391 : enum_c_vals=s2a("NONE", "ENERGY", "ENERGY_FORCE", "MD", "GEO_OPT", &
392 : "MC", "DEBUG", "BSSE", "LR", "PINT", "VIBRATIONAL_ANALYSIS", &
393 : "BAND", "CELL_OPT", "WFN_OPT", "WAVEFUNCTION_OPTIMIZATION", &
394 : "MOLECULAR_DYNAMICS", "GEOMETRY_OPTIMIZATION", "MONTECARLO", &
395 : "LINEAR_RESPONSE", "NORMAL_MODES", "RT_PROPAGATION", &
396 : "EHRENFEST_DYN", "TAMC", "TMC", "DRIVER", "NEGF", "MIMIC"), &
397 : enum_i_vals=[none_run, energy_run, energy_force_run, mol_dyn_run, &
398 : geo_opt_run, mon_car_run, debug_run, &
399 : bsse_run, linear_response_run, pint_run, vib_anal, do_band, &
400 : cell_opt_run, energy_run, energy_run, mol_dyn_run, geo_opt_run, &
401 : mon_car_run, linear_response_run, &
402 : vib_anal, real_time_propagation, ehrenfest, do_tamc, tree_mc_run, &
403 : driver_run, negf_run, mimic_run], &
404 : enum_desc=s2a("Perform no tasks", "Computes energy", "Computes energy and forces", &
405 : "Molecular Dynamics", "Geometry Optimization", "Monte Carlo", &
406 : "Performs a Debug analysis", "Basis set superposition error", "Linear Response", &
407 : "Path integral", "Vibrational analysis", "Band methods", &
408 : "Cell optimization. Both cell vectors and atomic positions are optimised.", &
409 : "Alias for ENERGY", "Alias for ENERGY", "Alias for MD", "Alias for GEO_OPT", &
410 : "Alias for MC", "Alias for LR", "Alias for VIBRATIONAL_ANALYSIS", &
411 : "Real Time propagation run (fixed ionic positions)", &
412 : "Ehrenfest dynamics (using real time propagation of the wavefunction)", &
413 : "Temperature Accelerated Monte Carlo (TAMC)", &
414 : "Tree Monte Carlo (TMC), a pre-sampling MC algorithm", &
415 : "i-PI driver mode", &
416 : "Non-equilibrium Green's function method", &
417 46335 : "Run as a client in a simulation through the MiMiC framework"))
418 15445 : CALL section_add_keyword(section, keyword)
419 15445 : CALL keyword_release(keyword)
420 :
421 : CALL keyword_create(keyword, __LOCATION__, name="WALLTIME", &
422 : variants=["WALLTI"], &
423 : description="Maximum execution time for this run. Time in seconds or in HH:MM:SS.", &
424 30890 : usage="WALLTIME {real} or {HH:MM:SS}", default_lc_val="")
425 15445 : CALL section_add_keyword(section, keyword)
426 15445 : CALL keyword_release(keyword)
427 :
428 : CALL keyword_create(keyword, __LOCATION__, name="ECHO_INPUT", &
429 : description="If the input should be echoed to the output with all the "// &
430 : "defaults made explicit", &
431 15445 : usage="ECHO_INPUT NO", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
432 15445 : CALL section_add_keyword(section, keyword)
433 15445 : CALL keyword_release(keyword)
434 :
435 : CALL keyword_create(keyword, __LOCATION__, name="ECHO_ALL_HOSTS", &
436 : description="Echo a list of hostname and pid for all MPI processes.", &
437 15445 : usage="ECHO_ALL_HOSTS NO", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
438 15445 : CALL section_add_keyword(section, keyword)
439 15445 : CALL keyword_release(keyword)
440 :
441 : CALL keyword_create(keyword, __LOCATION__, name="ENABLE_MPI_IO", &
442 : description="Enable MPI parallelization for all supported I/O routines "// &
443 : "Currently, only cube file writer/reader routines use MPI I/O. Disabling "// &
444 : "this flag might speed up calculations dominated by I/O.", &
445 15445 : usage="ENABLE_MPI_IO FALSE", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
446 15445 : CALL section_add_keyword(section, keyword)
447 15445 : CALL keyword_release(keyword)
448 :
449 : CALL keyword_create(keyword, __LOCATION__, name="TRACE", &
450 : description="If a debug trace of the execution of the program should be written", &
451 : usage="TRACE", &
452 15445 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
453 15445 : CALL section_add_keyword(section, keyword)
454 15445 : CALL keyword_release(keyword)
455 :
456 : CALL keyword_create(keyword, __LOCATION__, name="TRACE_MASTER", &
457 : description="For parallel TRACEd runs: only the master node writes output.", &
458 : usage="TRACE_MASTER", &
459 15445 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
460 15445 : CALL section_add_keyword(section, keyword)
461 15445 : CALL keyword_release(keyword)
462 :
463 : CALL keyword_create( &
464 : keyword, __LOCATION__, name="TRACE_MAX", &
465 : description="Limit the total number a given subroutine is printed in the trace. Accounting is not influenced.", &
466 15445 : usage="TRACE_MAX 100", default_i_val=HUGE(0))
467 15445 : CALL section_add_keyword(section, keyword)
468 15445 : CALL keyword_release(keyword)
469 :
470 : CALL keyword_create( &
471 : keyword, __LOCATION__, name="TRACE_ROUTINES", &
472 : description="A list of routines to trace. If left empty all routines are traced. Accounting is not influenced.", &
473 : usage="TRACE_ROUTINES {routine_name1} {routine_name2} ...", type_of_var=char_t, &
474 15445 : n_var=-1)
475 15445 : CALL section_add_keyword(section, keyword)
476 15445 : CALL keyword_release(keyword)
477 :
478 : CALL keyword_create( &
479 : keyword, __LOCATION__, name="FLUSH_SHOULD_FLUSH", &
480 : description="Flush output regularly, enabling this option might degrade performance significantly on certain machines.", &
481 : usage="FLUSH_SHOULD_FLUSH", &
482 15445 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
483 15445 : CALL section_add_keyword(section, keyword)
484 15445 : CALL keyword_release(keyword)
485 :
486 : CALL keyword_create(keyword, __LOCATION__, name="CALLGRAPH", &
487 : description="At the end of the run write a callgraph to file, "// &
488 : "which contains detailed timing informations. "// &
489 : "This callgraph can be viewed e.g. with the open-source program kcachegrind.", &
490 : usage="CALLGRAPH {NONE|MASTER|ALL}", &
491 : default_i_val=CALLGRAPH_NONE, lone_keyword_i_val=CALLGRAPH_MASTER, &
492 : enum_c_vals=s2a("NONE", "MASTER", "ALL"), &
493 : enum_desc=s2a("No callgraph gets written", &
494 : "Only the master process writes his callgraph", &
495 : "All processes write their callgraph (into a separate files)."), &
496 15445 : enum_i_vals=[CALLGRAPH_NONE, CALLGRAPH_MASTER, CALLGRAPH_ALL])
497 15445 : CALL section_add_keyword(section, keyword)
498 15445 : CALL keyword_release(keyword)
499 :
500 : CALL keyword_create(keyword, __LOCATION__, name="CALLGRAPH_FILE_NAME", &
501 : description="Name of the callgraph file, which is written at the end of the run. "// &
502 : "If not specified the project name will be used as filename.", &
503 15445 : usage="CALLGRAPH_FILE_NAME {filename}", default_lc_val="")
504 15445 : CALL section_add_keyword(section, keyword)
505 15445 : CALL keyword_release(keyword)
506 :
507 : CALL keyword_create(keyword, __LOCATION__, name="SEED", &
508 : description="Initial seed for the global (pseudo)random number generator "// &
509 : "to create a stream of normally Gaussian distributed random numbers. "// &
510 : "Exactly 1 or 6 positive integer values are expected. A single value is "// &
511 : "replicated to fill up the full seed array with 6 numbers.", &
512 : n_var=-1, &
513 : type_of_var=integer_t, &
514 : usage="SEED {INTEGER} .. {INTEGER}", &
515 15445 : default_i_vals=[2000])
516 15445 : CALL section_add_keyword(section, keyword)
517 15445 : CALL keyword_release(keyword)
518 :
519 : CALL keyword_create(keyword, __LOCATION__, name="SAVE_MEM", &
520 : description="Some sections of the input structure are deallocated when not needed,"// &
521 : " and reallocated only when used. This reduces the required maximum memory.", &
522 : usage="SAVE_MEM", &
523 15445 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
524 15445 : CALL section_add_keyword(section, keyword)
525 15445 : CALL keyword_release(keyword)
526 :
527 : CALL cp_print_key_section_create(print_key, __LOCATION__, "TIMINGS", description= &
528 : "Controls the printing of the timing report at the end of CP2K execution", &
529 15445 : print_level=silent_print_level, filename="__STD_OUT__")
530 :
531 : CALL keyword_create(keyword, __LOCATION__, name="THRESHOLD", &
532 : description="Specify % of CPUTIME above which the contribution will be inserted in the"// &
533 : " final timing report (e.g. 0.02 = 2%)", &
534 : usage="THRESHOLD {REAL}", &
535 15445 : default_r_val=0.02_dp)
536 15445 : CALL section_add_keyword(print_key, keyword)
537 15445 : CALL keyword_release(keyword)
538 :
539 : CALL keyword_create(keyword, __LOCATION__, name="SORT_BY_SELF_TIME", &
540 : description="Sort the final timing report by the average self (exclusive) time instead of the "// &
541 : "total (inclusive) time of a routine", &
542 : usage="SORT_BY_SELF_TIME on", &
543 15445 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
544 15445 : CALL section_add_keyword(print_key, keyword)
545 15445 : CALL keyword_release(keyword)
546 :
547 : CALL keyword_create(keyword, __LOCATION__, name="REPORT_MAXLOC", &
548 : description="Report the rank with the slowest maximum self timing."// &
549 : " Can be used to debug hard- or software."// &
550 : " Also enables ECHO_ALL_HOSTS to link rank to hostname.", &
551 : usage="REPORT_MAXLOC on", &
552 15445 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
553 15445 : CALL section_add_keyword(print_key, keyword)
554 15445 : CALL keyword_release(keyword)
555 :
556 : CALL keyword_create(keyword, __LOCATION__, name="TIME_MPI", &
557 : description="Include message_passing calls in the timing report (useful with CALLGRAPH).", &
558 : usage="TIME_MPI .FALSE.", &
559 15445 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
560 15445 : CALL section_add_keyword(print_key, keyword)
561 15445 : CALL keyword_release(keyword)
562 :
563 : CALL keyword_create(keyword, __LOCATION__, name="TIMINGS_LEVEL", &
564 : description="Specify the level of timings report. "// &
565 : "Possible values are: 0 (report only CP2K root timer), 1 (all timers).", &
566 : usage="TIMINGS_LEVEL 1", &
567 15445 : default_i_val=default_timings_level, lone_keyword_i_val=default_timings_level)
568 15445 : CALL section_add_keyword(print_key, keyword)
569 15445 : CALL keyword_release(keyword)
570 :
571 15445 : CALL section_add_subsection(section, print_key)
572 15445 : CALL section_release(print_key)
573 :
574 : CALL cp_print_key_section_create(print_key, __LOCATION__, "REFERENCES", description= &
575 : "Controls the printing of the references relevant to the calculations performed", &
576 15445 : print_level=silent_print_level, filename="__STD_OUT__")
577 15445 : CALL section_add_subsection(section, print_key)
578 15445 : CALL section_release(print_key)
579 :
580 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
581 : description="controls the printing of initialization controlled by the global section", &
582 15445 : print_level=silent_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
583 15445 : CALL section_add_subsection(section, print_key)
584 15445 : CALL section_release(print_key)
585 :
586 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PRINT", description= &
587 : "controls the printing of physical and mathematical constants", &
588 15445 : print_level=medium_print_level, filename="__STD_OUT__")
589 :
590 : CALL keyword_create(keyword, __LOCATION__, name="BASIC_DATA_TYPES", &
591 : description="Controls the printing of the basic data types.", &
592 15445 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
593 15445 : CALL section_add_keyword(print_key, keyword)
594 15445 : CALL keyword_release(keyword)
595 : CALL keyword_create(keyword, __LOCATION__, name="physcon", &
596 : description="if the printkey is active prints the physical constants", &
597 15445 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
598 15445 : CALL section_add_keyword(print_key, keyword)
599 15445 : CALL keyword_release(keyword)
600 : CALL keyword_create(keyword, __LOCATION__, name="SPHERICAL_HARMONICS", &
601 : description="if the printkey is active prints the spherical harmonics", &
602 15445 : default_i_val=-1, type_of_var=integer_t)
603 15445 : CALL section_add_keyword(print_key, keyword)
604 15445 : CALL keyword_release(keyword)
605 : CALL keyword_create(keyword, __LOCATION__, name="RNG_MATRICES", &
606 : description="Prints the transformation matrices used by the random number generator", &
607 : default_l_val=.FALSE., &
608 15445 : lone_keyword_l_val=.TRUE.)
609 15445 : CALL section_add_keyword(print_key, keyword)
610 15445 : CALL keyword_release(keyword)
611 : CALL keyword_create(keyword, __LOCATION__, name="RNG_CHECK", &
612 : description="Performs a check of the global (pseudo)random "// &
613 : "number generator (RNG) and prints the result", &
614 : default_l_val=.FALSE., &
615 15445 : lone_keyword_l_val=.TRUE.)
616 15445 : CALL section_add_keyword(print_key, keyword)
617 15445 : CALL keyword_release(keyword)
618 : CALL keyword_create(keyword, __LOCATION__, name="GLOBAL_GAUSSIAN_RNG", &
619 : description="Prints the initial status of the global Gaussian "// &
620 : "(pseudo)random number stream which is mostly used for "// &
621 : "the velocity initialization", &
622 : default_l_val=.FALSE., &
623 15445 : lone_keyword_l_val=.TRUE.)
624 15445 : CALL section_add_keyword(print_key, keyword)
625 15445 : CALL keyword_release(keyword)
626 :
627 15445 : CALL section_add_subsection(section, print_key)
628 15445 : CALL section_release(print_key)
629 15445 : NULLIFY (sub_section)
630 : ! FM section
631 15445 : CALL create_fm_section(sub_section)
632 15445 : CALL section_add_subsection(section, sub_section)
633 15445 : CALL section_release(sub_section)
634 : ! DBCSR options
635 15445 : CALL create_dbcsr_section(sub_section)
636 15445 : CALL section_add_subsection(section, sub_section)
637 15445 : CALL section_release(sub_section)
638 : ! FM diagonalization redistribution rules
639 15445 : CALL create_fm_diag_rules_section(sub_section)
640 15445 : CALL section_add_subsection(section, sub_section)
641 15445 : CALL section_release(sub_section)
642 : ! Grid library
643 15445 : CALL create_grid_section(sub_section)
644 15445 : CALL section_add_subsection(section, sub_section)
645 15445 : CALL section_release(sub_section)
646 :
647 15445 : END SUBROUTINE create_global_section
648 :
649 : ! **************************************************************************************************
650 : !> \brief Creates the dbcsr section for configuring FM
651 : !> \param section ...
652 : !> \date 2011-04-05
653 : !> \author Florian Schiffmann
654 : ! **************************************************************************************************
655 15445 : SUBROUTINE create_fm_section(section)
656 : TYPE(section_type), POINTER :: section
657 :
658 : INTEGER :: default_matmul
659 : TYPE(keyword_type), POINTER :: keyword
660 :
661 15445 : CPASSERT(.NOT. ASSOCIATED(section))
662 : CALL section_create(section, __LOCATION__, name="FM", &
663 : description="Configuration options for the full matrices.", &
664 15445 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
665 :
666 15445 : NULLIFY (keyword)
667 :
668 : CALL keyword_create(keyword, __LOCATION__, name="NROW_BLOCKS", &
669 : description="Defines the number of rows per scalapack block in "// &
670 : "the creation of block cyclic dense matrices. "// &
671 : "Use an internal default if zero or negative.", &
672 15445 : default_i_val=cp_fm_struct_get_nrow_block())
673 15445 : CALL section_add_keyword(section, keyword)
674 15445 : CALL keyword_release(keyword)
675 :
676 : CALL keyword_create(keyword, __LOCATION__, name="NCOL_BLOCKS", &
677 : description="Defines the number of columns per scalapack block in "// &
678 : "the creation of vlock cyclic dense matrices. "// &
679 : "Use an internal default if zero or negative.", &
680 15445 : default_i_val=cp_fm_struct_get_ncol_block())
681 15445 : CALL section_add_keyword(section, keyword)
682 15445 : CALL keyword_release(keyword)
683 :
684 : CALL keyword_create(keyword, __LOCATION__, name="FORCE_BLOCK_SIZE", &
685 : description="Ensure for small matrices that the layout is compatible "// &
686 : "with bigger ones, i.e. no subdivision is performed (can break LAPACK).", &
687 : usage="FORCE_BLOCK_SIZE", &
688 15445 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
689 15445 : CALL section_add_keyword(section, keyword)
690 15445 : CALL keyword_release(keyword)
691 :
692 : #if defined(__COSMA)
693 15445 : default_matmul = do_cosma
694 : #else
695 : default_matmul = do_scalapack
696 : #endif
697 :
698 : CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_MATRIX_MULTIPLICATION", &
699 : description="Allows to switch between scalapack pxgemm and COSMA pxgemm. "// &
700 : "COSMA reduces the communication costs but increases the memory demands. "// &
701 : "The performance of Scalapack's pxgemm on GPU's depends "// &
702 : "crucially on the BLOCK_SIZES. Make sure optimized kernels are available.", &
703 : default_i_val=default_matmul, &
704 : enum_i_vals=[do_scalapack, do_scalapack, do_cosma], &
705 : enum_c_vals=s2a("SCALAPACK", "PDGEMM", "COSMA"), &
706 : enum_desc=s2a("Standard ScaLAPACK pdgemm", &
707 : "Alias for ScaLAPACK", &
708 15445 : "COSMA is employed. See <https://github.com/eth-cscs/COSMA>."))
709 15445 : CALL section_add_keyword(section, keyword)
710 15445 : CALL keyword_release(keyword)
711 :
712 : !
713 15445 : END SUBROUTINE create_fm_section
714 : ! **************************************************************************************************
715 : !> \brief Creates the input section used to define the heuristic rules which determine if
716 : !> a FM matrix should be redistributed before diagonalizing it.
717 : !> \param section the input section to create
718 : !> \author Nico Holmberg [01.2018]
719 : ! **************************************************************************************************
720 15445 : SUBROUTINE create_fm_diag_rules_section(section)
721 : TYPE(section_type), POINTER :: section
722 :
723 : TYPE(keyword_type), POINTER :: keyword
724 :
725 15445 : CPASSERT(.NOT. ASSOCIATED(section))
726 : CALL section_create(section, __LOCATION__, name="FM_DIAG_SETTINGS", &
727 : description="This section defines a set of heuristic rules which are "// &
728 : "used to calculate the optimal number of CPUs, M, needed to diagonalize a "// &
729 : "full matrix distributed on N processors (FM type). If M < N, the matrix "// &
730 : "is redistributed onto M processors before it is diagonalized. "// &
731 : "The optimal value is calculate according to M = ((K+a*x-1)/(a*x))*a, "// &
732 : "where K is the size of the matrix, and {a, x} are integers defined below. "// &
733 : "The default values have been selected based on timings on a Cray XE6. "// &
734 : "Supports diagonalization libraries SL and ELPA (see keyword ELPA_FORCE_REDISTRIBUTE).", &
735 15445 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
736 :
737 15445 : NULLIFY (keyword)
738 :
739 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_A", &
740 : description="Parameter used for defining the rule which determines the optimal "// &
741 : "number of CPUs needed to diagonalize a full distributed matrix. The optimal "// &
742 : "number of CPUs will be an integer multiple of this variable.", &
743 : usage="PARAMETER_A 4", type_of_var=integer_t, &
744 15445 : default_i_val=4)
745 15445 : CALL section_add_keyword(section, keyword)
746 15445 : CALL keyword_release(keyword)
747 :
748 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_X", &
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 roughly proportional to this value.", &
752 : usage="PARAMETER_X 60", type_of_var=integer_t, &
753 15445 : default_i_val=60)
754 15445 : CALL section_add_keyword(section, keyword)
755 15445 : CALL keyword_release(keyword)
756 :
757 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_FM_REDISTRIBUTE", &
758 : description="Controls printing of information related to this section. For each "// &
759 : "diagonalized matrix, prints the size of the matrix, the optimal number of CPUs, "// &
760 : "as well as notifies if the matrix was redistributed. Useful for testing.", &
761 : usage="PRINT_FM_REDISTRIBUTE", type_of_var=logical_t, &
762 15445 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
763 15445 : CALL section_add_keyword(section, keyword)
764 15445 : CALL keyword_release(keyword)
765 :
766 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_FORCE_REDISTRIBUTE", &
767 : description="Controls how to perform redistribution when ELPA is used for diagonalization. "// &
768 : "By default, redistribution is always performed using the defined rules. "// &
769 : "By turning off this keyword, matrices are redistributed only to prevent crashes in the ELPA "// &
770 : "library which happens when the original matrix is distributed over too many processors.", &
771 : usage="ELPA_FORCE_REDISTRIBUTE", type_of_var=logical_t, &
772 15445 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
773 15445 : CALL section_add_keyword(section, keyword)
774 15445 : CALL keyword_release(keyword)
775 :
776 15445 : END SUBROUTINE create_fm_diag_rules_section
777 :
778 : ! **************************************************************************************************
779 : !> \brief Creates the section for configuring the grid library
780 : !> \param section ...
781 : !> \author Ole Schuett
782 : ! **************************************************************************************************
783 15445 : SUBROUTINE create_grid_section(section)
784 : TYPE(section_type), POINTER :: section
785 :
786 : TYPE(keyword_type), POINTER :: keyword
787 :
788 15445 : CPASSERT(.NOT. ASSOCIATED(section))
789 : CALL section_create(section, __LOCATION__, name="GRID", &
790 : description="Configuration options for the grid library, "// &
791 : "which performs e.g. the collocate and integrate of the GPW method.", &
792 15445 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
793 :
794 15445 : NULLIFY (keyword)
795 : CALL keyword_create(keyword, __LOCATION__, name="BACKEND", &
796 : description="Selects the backed used by the grid library.", &
797 : default_i_val=GRID_BACKEND_AUTO, &
798 : enum_i_vals=[GRID_BACKEND_AUTO, GRID_BACKEND_REF, GRID_BACKEND_CPU, &
799 : GRID_BACKEND_DGEMM, GRID_BACKEND_GPU, GRID_BACKEND_HIP], &
800 : enum_c_vals=s2a("AUTO", "REFERENCE", "CPU", "DGEMM", "GPU", "HIP"), &
801 : enum_desc=s2a("Let the grid library pick the backend automatically", &
802 : "Reference backend implementation", &
803 : "Optimized CPU backend", &
804 : "Alternative CPU backend based on DGEMM", &
805 : "GPU backend optimized for CUDA that also supports HIP", &
806 15445 : "HIP backend optimized for ROCm"))
807 15445 : CALL section_add_keyword(section, keyword)
808 15445 : CALL keyword_release(keyword)
809 :
810 : CALL keyword_create(keyword, __LOCATION__, name="VALIDATE", &
811 : description="When enabled the reference backend is run in shadow mode "// &
812 : "and its results are compared with those from the selected backend. "// &
813 : "If the two results differ by too much then the calculation is aborted.", &
814 15445 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
815 15445 : CALL section_add_keyword(section, keyword)
816 15445 : CALL keyword_release(keyword)
817 :
818 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_CUTOFF", &
819 : description="When enabled the cpu backend "// &
820 : "apply a spherical cutoff on the top of the cube. "// &
821 : "There is a performance penalty using it in "// &
822 : "combination with the cpu backend but it is on by "// &
823 : "default for the regtests", default_l_val=.TRUE., &
824 15445 : lone_keyword_l_val=.TRUE.)
825 15445 : CALL section_add_keyword(section, keyword)
826 15445 : CALL keyword_release(keyword)
827 :
828 15445 : END SUBROUTINE create_grid_section
829 :
830 : END MODULE input_cp2k_global
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