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 : USE cp_fm_struct, ONLY: cp_fm_struct_get_ncol_block,&
36 : cp_fm_struct_get_nrow_block
37 : USE cp_output_handling, ONLY: add_last_numeric,&
38 : cp_print_key_section_create,&
39 : debug_print_level,&
40 : high_print_level,&
41 : low_print_level,&
42 : medium_print_level,&
43 : silent_print_level
44 : USE grid_api, ONLY: GRID_BACKEND_AUTO,&
45 : GRID_BACKEND_CPU,&
46 : GRID_BACKEND_DGEMM,&
47 : GRID_BACKEND_GPU,&
48 : GRID_BACKEND_HIP,&
49 : GRID_BACKEND_REF
50 : USE input_constants, ONLY: &
51 : bsse_run, callgraph_all, callgraph_master, callgraph_none, cell_opt_run, debug_run, &
52 : do_atom, do_band, do_cosma, do_cp2k, do_dgemm_blas, do_dgemm_spla, do_farming, &
53 : do_fft_fftw3, do_fft_sg, do_opt_basis, do_optimize_input, do_scalapack, do_swarm, do_tamc, &
54 : do_test, do_tree_mc, do_tree_mc_ana, driver_run, ehrenfest, energy_force_run, energy_run, &
55 : fftw_plan_estimate, fftw_plan_exhaustive, fftw_plan_measure, fftw_plan_patient, gaussian, &
56 : geo_opt_run, linear_response_run, mimic_run, mol_dyn_run, mon_car_run, negf_run, none_run, &
57 : pint_run, real_time_propagation, tree_mc_run, vib_anal
58 : USE input_keyword_types, ONLY: keyword_create,&
59 : keyword_release,&
60 : keyword_type
61 : USE input_section_types, ONLY: section_add_keyword,&
62 : section_add_subsection,&
63 : section_create,&
64 : section_release,&
65 : section_type
66 : USE input_val_types, ONLY: char_t,&
67 : integer_t,&
68 : logical_t
69 : USE kinds, ONLY: dp
70 : USE string_utilities, ONLY: s2a
71 : USE timings, ONLY: default_timings_level
72 : #include "./base/base_uses.f90"
73 :
74 : IMPLICIT NONE
75 : PRIVATE
76 :
77 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
78 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_global'
79 :
80 : PUBLIC :: create_global_section
81 :
82 : CONTAINS
83 :
84 : ! **************************************************************************************************
85 : !> \brief section to hold global settings for the whole program
86 : !> \param section the section to be created
87 : !> \author fawzi
88 : ! **************************************************************************************************
89 15361 : SUBROUTINE create_global_section(section)
90 : TYPE(section_type), POINTER :: section
91 :
92 : INTEGER :: default_dgemm
93 : TYPE(keyword_type), POINTER :: keyword
94 : TYPE(section_type), POINTER :: print_key, sub_section
95 :
96 15361 : NULLIFY (print_key)
97 15361 : CPASSERT(.NOT. ASSOCIATED(section))
98 : CALL section_create(section, __LOCATION__, name="GLOBAL", &
99 : description="Section with general information regarding which kind "// &
100 : "of simulation to perform an parameters for the whole PROGRAM", &
101 15361 : n_keywords=7, n_subsections=0, repeats=.FALSE.)
102 :
103 15361 : NULLIFY (keyword)
104 : CALL keyword_create(keyword, __LOCATION__, name="BLACS_GRID", &
105 : description="how to distribute the processors on the 2d grid needed "// &
106 : "by BLACS (and thus SCALAPACK)", usage="BLACS_GRID SQUARE", &
107 : default_i_val=BLACS_GRID_SQUARE, enum_c_vals=s2a("SQUARE", "ROW", "COLUMN"), &
108 : enum_desc=s2a("Distribution by matrix blocks", "Distribution by matrix rows", &
109 : "Distribution by matrix columns"), &
110 15361 : enum_i_vals=[BLACS_GRID_SQUARE, BLACS_GRID_ROW, BLACS_GRID_COL])
111 15361 : CALL section_add_keyword(section, keyword)
112 15361 : CALL keyword_release(keyword)
113 :
114 : CALL keyword_create(keyword, __LOCATION__, name="BLACS_REPEATABLE", &
115 : description="Use a topology for BLACS collectives that is guaranteed to be repeatable "// &
116 : "on homogeneous architectures", &
117 : usage="BLACS_REPEATABLE", &
118 15361 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
119 15361 : CALL section_add_keyword(section, keyword)
120 15361 : CALL keyword_release(keyword)
121 :
122 : CALL keyword_create(keyword, __LOCATION__, name="PREFERRED_DIAG_LIBRARY", &
123 : description="Specifies the diagonalization library to be used. If not available, "// &
124 : "the ScaLAPACK library is used", &
125 : usage="PREFERRED_DIAG_LIBRARY ELPA", &
126 : enum_i_vals=[FM_DIAG_TYPE_ELPA, &
127 : FM_DIAG_TYPE_SCALAPACK, &
128 : FM_DIAG_TYPE_SCALAPACK, &
129 : FM_DIAG_TYPE_CUSOLVER, &
130 : FM_DIAG_TYPE_DLAF], &
131 : enum_c_vals=s2a("ELPA", "ScaLAPACK", "SL", "CUSOLVER", "DLAF"), &
132 : enum_desc=s2a("ELPA library", &
133 : "ScaLAPACK library", &
134 : "ScaLAPACK library (shorthand)", &
135 : "cuSOLVER (CUDA GPU library)", &
136 : "DLA-Future (CUDA/HIP GPU library)"), &
137 15361 : default_i_val=FM_DIAG_TYPE_DEFAULT)
138 15361 : CALL section_add_keyword(section, keyword)
139 15361 : CALL keyword_release(keyword)
140 :
141 : CALL keyword_create(keyword, __LOCATION__, name="PREFERRED_CHOLESKY_LIBRARY", &
142 : description="Specifies Cholesky decomposition library to be used. If not available, "// &
143 : "the ScaLAPACK library is used", &
144 : usage="PREFERRED_CHOLESKY_LIBRARY DLAF", &
145 : enum_i_vals=[FM_CHOLESKY_TYPE_SCALAPACK, &
146 : FM_CHOLESKY_TYPE_SCALAPACK, &
147 : FM_CHOLESKY_TYPE_DLAF], &
148 : enum_c_vals=s2a("ScaLAPACK", "SL", "DLAF"), &
149 : enum_desc=s2a("ScaLAPACK library", &
150 : "ScaLAPACK library (shorthand)", &
151 : "DLA-Future (CUDA/HIP GPU library)"), &
152 15361 : default_i_val=FM_CHOLESKY_TYPE_DEFAULT)
153 15361 : CALL section_add_keyword(section, keyword)
154 15361 : CALL keyword_release(keyword)
155 :
156 : #if defined(__SPLA) && defined(__OFFLOAD_GEMM)
157 : default_dgemm = do_dgemm_spla
158 : #else
159 15361 : default_dgemm = do_dgemm_blas
160 : #endif
161 : CALL keyword_create(keyword, __LOCATION__, name="PREFERRED_DGEMM_LIBRARY", &
162 : description="Specifies the DGEMM library to be used. If not available, "// &
163 : "the BLAS routine is used. This keyword affects some DGEMM calls in the WFC code and turns on their "// &
164 : "acceleration with SpLA. This keyword affects only local DGEMM calls, not the calls to PDGEMM "// &
165 : "(see keyword FM%TYPE_OF_MATRIX_MULTIPLICATION).", &
166 : usage="PREFERRED_DGEMM_LIBRARY SPLA", &
167 : default_i_val=default_dgemm, &
168 : enum_i_vals=[do_dgemm_spla, do_dgemm_blas], &
169 : enum_c_vals=s2a("SPLA", "BLAS"), &
170 15361 : enum_desc=s2a("SPLA library", "BLAS library"))
171 15361 : CALL section_add_keyword(section, keyword)
172 15361 : CALL keyword_release(keyword)
173 :
174 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CHECK_DIAG", &
175 : description="Check that the orthonormality of the eigenvectors after a diagonalization "// &
176 : "fulfills the specified numerical accuracy. A negative threshold value disables the check.", &
177 : usage="EPS_CHECK_DIAG 1.0E-14", &
178 15361 : default_r_val=-1.0_dp)
179 15361 : CALL section_add_keyword(section, keyword)
180 15361 : CALL keyword_release(keyword)
181 :
182 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_KERNEL", &
183 : description="Specifies the kernel to be used when ELPA is in use", &
184 : default_i_val=elpa_kernel_ids(1), &
185 : enum_i_vals=elpa_kernel_ids, &
186 : enum_c_vals=elpa_kernel_names, &
187 15361 : enum_desc=elpa_kernel_descriptions)
188 15361 : CALL section_add_keyword(section, keyword)
189 15361 : CALL keyword_release(keyword)
190 :
191 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_NEIGVEC_MIN", &
192 : description="Minimum number of eigenvectors for the use of the eigensolver from "// &
193 : "the ELPA library. The eigensolver from the ScaLAPACK library is used as fallback "// &
194 : "for all smaller cases", &
195 : usage="ELPA_NEIGVEC_MIN 32", &
196 15361 : default_i_val=16)
197 15361 : CALL section_add_keyword(section, keyword)
198 15361 : CALL keyword_release(keyword)
199 :
200 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_QR", &
201 : description="For ELPA, enable a blocked QR step when reducing the input matrix "// &
202 : "to banded form in preparation for the actual diagonalization step. "// &
203 : "See implementation paper for more details. Requires ELPA version 201505 or newer, "// &
204 : "automatically deactivated otherwise. If true, QR is activated only when the "// &
205 : "the size of the diagonalized matrix is suitable. Print key PRINT_ELPA is "// &
206 : "useful in determining which matrices are suitable for QR. Might accelerate the "// &
207 : "diagonalization of suitable matrices.", &
208 : usage="ELPA_QR", &
209 15361 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
210 15361 : CALL section_add_keyword(section, keyword)
211 15361 : CALL keyword_release(keyword)
212 :
213 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_QR_UNSAFE", &
214 : description="For ELPA, disable block size limitations when used together with ELPA_QR. "// &
215 : "Keyword relevant only with ELPA versions 201605 or newer. Use keyword with caution, "// &
216 : "as it might result in wrong eigenvalues with some matrix orders/block sizes "// &
217 : "when the number of MPI processes is varied. If the print key PRINT_ELPA is "// &
218 : "active the validity of the eigenvalues is checked against values calculated without "// &
219 : "ELPA QR.", &
220 : usage="ELPA_QR_UNSAFE", &
221 15361 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
222 15361 : CALL section_add_keyword(section, keyword)
223 15361 : CALL keyword_release(keyword)
224 :
225 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PRINT_ELPA", &
226 : description="Controls the printing of ELPA diagonalization information. "// &
227 : "Useful for testing purposes, especially together with keyword ELPA_QR.", &
228 15361 : filename="__STD_OUT__")
229 15361 : CALL section_add_subsection(section, print_key)
230 15361 : CALL section_release(print_key)
231 :
232 : CALL keyword_create(keyword, __LOCATION__, name="DLAF_NEIGVEC_MIN", &
233 : description="Minimum number of eigenvectors for the use of the eigensolver from "// &
234 : "the DLA-Future library. The eigensolver from the ScaLAPACK library is used as fallback "// &
235 : "for all smaller cases", &
236 : usage="DLAF_NEIGVEC_MIN 512", &
237 15361 : default_i_val=1024)
238 15361 : CALL section_add_keyword(section, keyword)
239 15361 : CALL keyword_release(keyword)
240 :
241 : CALL keyword_create(keyword, __LOCATION__, name="DLAF_CHOLESKY_N_MIN", &
242 : description="Minimum matrix size for the use of the Cholesky decomposition from "// &
243 : "the DLA-Future library. The Cholesky decomposition from the ScaLAPACK library is used as fallback "// &
244 : "for all smaller cases", &
245 : usage="DLAF_CHOLESKY_N_MIN 512", &
246 15361 : default_i_val=1024)
247 15361 : CALL section_add_keyword(section, keyword)
248 15361 : CALL keyword_release(keyword)
249 :
250 : CALL keyword_create( &
251 : keyword, __LOCATION__, name="PREFERRED_FFT_LIBRARY", &
252 : description="Specifies the FFT library which should be preferred. "// &
253 : "If it is not available, use FFTW3 if this is linked in, if FFTW3 is not available use FFTSG. "// &
254 : "Improved performance with FFTW3 can be obtained specifying a proper value for FFTW_PLAN_TYPE. "// &
255 : "Contrary to earlier CP2K versions, all libraries will result in the same grids, "// &
256 : "i.e. the subset of grids which all FFT libraries can transform. "// &
257 : "See EXTENDED_FFT_LENGTHS if larger FFTs or grids that more precisely match a given cutoff are needed, "// &
258 : "or older results need to be reproduced. "// &
259 : "FFTW3 is often (close to) optimal, and well tested with CP2K.", &
260 : usage="PREFERRED_FFT_LIBRARY FFTW3", &
261 : citations=[Frigo2005], &
262 : default_i_val=do_fft_fftw3, &
263 : enum_i_vals=[do_fft_sg, do_fft_fftw3, do_fft_fftw3], &
264 : enum_c_vals=s2a("FFTSG", "FFTW3", "FFTW"), &
265 : enum_desc=s2a("Stefan Goedecker's FFT (FFTSG), always available, "// &
266 : "will be used in case a FFT library is specified and not available.", &
267 : "a fast portable FFT library. Recommended. "// &
268 : "See also the FFTW_PLAN_TYPE, and FFTW_WISDOM_FILE_NAME keywords.", &
269 30722 : "Same as FFTW3 (for compatibility with CP2K 2.3)"))
270 15361 : CALL section_add_keyword(section, keyword)
271 15361 : CALL keyword_release(keyword)
272 :
273 : CALL keyword_create(keyword, __LOCATION__, name="FFTW_WISDOM_FILE_NAME", &
274 : description="The name of the file that contains wisdom (pre-planned FFTs) for use with FFTW3. "// &
275 : "Using wisdom can significantly speed up the FFTs (see the FFTW homepage for details). "// &
276 : "Note that wisdom is not transferable between different computer (architectures). "// &
277 : "Wisdom can be generated using the fftw-wisdom tool that is part of the fftw installation. "// &
278 : "cp2k/tools/cp2k-wisdom is a script that contains some additional info, and can help "// &
279 : "to generate a useful default for /etc/fftw/wisdom or particular values for a given simulation.", &
280 15361 : usage="FFTW_WISDOM_FILE_NAME wisdom.dat", default_lc_val="/etc/fftw/wisdom")
281 15361 : CALL section_add_keyword(section, keyword)
282 15361 : CALL keyword_release(keyword)
283 :
284 : CALL keyword_create(keyword, __LOCATION__, name="FFTW_PLAN_TYPE", &
285 : description="FFTW can have improved performance if it is allowed to plan with "// &
286 : "explicit measurements which strategy is best for a given FFT. "// &
287 : "While a plan based on measurements is generally faster, "// &
288 : "differences in machine load will lead to different plans for the same input file, "// &
289 : "and thus numerics for the FFTs will be slightly different from run to run. "// &
290 : "PATIENT planning is recommended for long ab initio MD runs.", &
291 : usage="FFTW_PLAN_TYPE PATIENT", &
292 : citations=[Frigo2005], &
293 : default_i_val=fftw_plan_estimate, &
294 : enum_i_vals=[fftw_plan_estimate, fftw_plan_measure, fftw_plan_patient, fftw_plan_exhaustive], &
295 : enum_c_vals=s2a("ESTIMATE", &
296 : "MEASURE", &
297 : "PATIENT", &
298 : "EXHAUSTIVE"), &
299 : enum_desc=s2a("Quick estimate, no runtime measurements.", &
300 : "Quick measurement, somewhat faster FFTs.", &
301 : "Measurements trying a wider range of possibilities.", &
302 30722 : "Measurements trying all possibilities - use with caution."))
303 15361 : CALL section_add_keyword(section, keyword)
304 15361 : CALL keyword_release(keyword)
305 :
306 : CALL keyword_create(keyword, __LOCATION__, name="EXTENDED_FFT_LENGTHS", &
307 : description="Use fft library specific values for the allows number of points in FFTs. "// &
308 : "The default is to use the internal FFT lengths. For external fft libraries this may "// &
309 : "create an error at the external library level, because the length provided by cp2k is "// &
310 : "not supported by the external library. In this case switch on this keyword "// &
311 : "to obtain, with certain fft libraries, lengths matching the external fft library lengths, or "// &
312 : "larger allowed grids, or grids that more precisely match a given cutoff. "// &
313 : "IMPORTANT NOTE: in this case, the actual grids used in CP2K depends on the FFT library. "// &
314 : "A change of FFT library must therefore be considered equivalent to a change of basis, "// &
315 : "which implies a change of total energy.", &
316 : usage="EXTENDED_FFT_LENGTHS", &
317 15361 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
318 15361 : CALL section_add_keyword(section, keyword)
319 15361 : CALL keyword_release(keyword)
320 :
321 : CALL keyword_create(keyword, __LOCATION__, name="FFT_POOL_SCRATCH_LIMIT", &
322 : description="Limits the memory usage of the FFT scratch pool, potentially reducing efficiency a bit", &
323 15361 : usage="FFT_POOL_SCRATCH_LIMIT {INTEGER}", default_i_val=15)
324 15361 : CALL section_add_keyword(section, keyword)
325 15361 : CALL keyword_release(keyword)
326 :
327 : CALL keyword_create(keyword, __LOCATION__, name="ALLTOALL_SGL", &
328 : description="All-to-all communication (FFT) should use single precision", &
329 : usage="ALLTOALL_SGL YES", &
330 15361 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
331 15361 : CALL section_add_keyword(section, keyword)
332 15361 : CALL keyword_release(keyword)
333 :
334 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_LEVEL", &
335 : variants=["IOLEVEL"], &
336 : description="How much output is written out.", &
337 : usage="PRINT_LEVEL HIGH", &
338 : default_i_val=medium_print_level, enum_c_vals= &
339 : s2a("SILENT", "LOW", "MEDIUM", "HIGH", "DEBUG"), &
340 : enum_desc=s2a("Almost no output", &
341 : "Little output", "Quite some output", "Lots of output", &
342 : "Everything is written out, useful for debugging purposes only"), &
343 : enum_i_vals=[silent_print_level, low_print_level, medium_print_level, &
344 30722 : high_print_level, debug_print_level])
345 15361 : CALL section_add_keyword(section, keyword)
346 15361 : CALL keyword_release(keyword)
347 :
348 : CALL keyword_create( &
349 : keyword, __LOCATION__, name="PROGRAM_NAME", &
350 : variants=["PROGRAM"], &
351 : description="Which program should be run", &
352 : usage="PROGRAM_NAME {STRING}", &
353 : enum_c_vals=s2a("ATOM", "FARMING", "TEST", "CP2K", "OPTIMIZE_INPUT", "OPTIMIZE_BASIS", "TMC", "MC_ANALYSIS", "SWARM"), &
354 : enum_desc=s2a("Runs single atom calculations", &
355 : "Runs N independent jobs in a single run", &
356 : "Do some benchmarking and testing", &
357 : "Runs one of the CP2K package", &
358 : "A tool to optimize parameters in a CP2K input", &
359 : "A tool to create a MOLOPT or ADMM basis for a given set"// &
360 : " of training structures", &
361 : "Runs Tree Monte Carlo algorithm using additional input file(s)", &
362 : "Runs (Tree) Monte Carlo trajectory file analysis", &
363 : "Runs swarm based calculation"), &
364 : enum_i_vals=[do_atom, do_farming, do_test, do_cp2k, do_optimize_input, &
365 : do_opt_basis, do_tree_mc, do_tree_mc_ana, do_swarm], &
366 30722 : default_i_val=do_cp2k)
367 15361 : CALL section_add_keyword(section, keyword)
368 15361 : CALL keyword_release(keyword)
369 :
370 : CALL keyword_create(keyword, __LOCATION__, name="PROJECT_NAME", &
371 : variants=["PROJECT"], &
372 : description="Name of the project (used to build the name of the "// &
373 : "trajectory, and other files generated by the program)", &
374 : usage="PROJECT_NAME {STRING}", &
375 30722 : default_c_val="PROJECT")
376 15361 : CALL section_add_keyword(section, keyword)
377 15361 : CALL keyword_release(keyword)
378 :
379 : CALL keyword_create(keyword, __LOCATION__, name="OUTPUT_FILE_NAME", &
380 : description="Name of the output file. "// &
381 : "Relevant only if automatically started (through farming for example). "// &
382 : "If empty uses the project name as basis for it.", &
383 15361 : usage="OUTPUT_FILE_NAME {filename}", default_lc_val="")
384 15361 : CALL section_add_keyword(section, keyword)
385 15361 : CALL keyword_release(keyword)
386 :
387 : CALL keyword_create( &
388 : keyword, __LOCATION__, name="RUN_TYPE", &
389 : description="Type of run that you want to perform Geometry "// &
390 : "optimization, md, montecarlo,...", &
391 : usage="RUN_TYPE MD", &
392 : default_i_val=energy_force_run, &
393 : citations=[Ceriotti2014, Schonherr2014], &
394 : enum_c_vals=s2a("NONE", "ENERGY", "ENERGY_FORCE", "MD", "GEO_OPT", &
395 : "MC", "DEBUG", "BSSE", "LR", "PINT", "VIBRATIONAL_ANALYSIS", &
396 : "BAND", "CELL_OPT", "WFN_OPT", "WAVEFUNCTION_OPTIMIZATION", &
397 : "MOLECULAR_DYNAMICS", "GEOMETRY_OPTIMIZATION", "MONTECARLO", &
398 : "LINEAR_RESPONSE", "NORMAL_MODES", "RT_PROPAGATION", &
399 : "EHRENFEST_DYN", "TAMC", "TMC", "DRIVER", "NEGF", "MIMIC"), &
400 : enum_i_vals=[none_run, energy_run, energy_force_run, mol_dyn_run, &
401 : geo_opt_run, mon_car_run, debug_run, &
402 : bsse_run, linear_response_run, pint_run, vib_anal, do_band, &
403 : cell_opt_run, energy_run, energy_run, mol_dyn_run, geo_opt_run, &
404 : mon_car_run, linear_response_run, &
405 : vib_anal, real_time_propagation, ehrenfest, do_tamc, tree_mc_run, &
406 : driver_run, negf_run, mimic_run], &
407 : enum_desc=s2a("Perform no tasks", "Computes energy", "Computes energy and forces", &
408 : "Molecular Dynamics", "Geometry Optimization", "Monte Carlo", &
409 : "Performs a Debug analysis", "Basis set superposition error", "Linear Response", &
410 : "Path integral", "Vibrational analysis", "Band methods", &
411 : "Cell optimization. Both cell vectors and atomic positions are optimised.", &
412 : "Alias for ENERGY", "Alias for ENERGY", "Alias for MD", "Alias for GEO_OPT", &
413 : "Alias for MC", "Alias for LR", "Alias for VIBRATIONAL_ANALYSIS", &
414 : "Real Time propagation run (fixed ionic positions)", &
415 : "Ehrenfest dynamics (using real time propagation of the wavefunction)", &
416 : "Temperature Accelerated Monte Carlo (TAMC)", &
417 : "Tree Monte Carlo (TMC), a pre-sampling MC algorithm", &
418 : "i-PI driver mode", &
419 : "Non-equilibrium Green's function method", &
420 46083 : "Run as a client in a simulation through the MiMiC framework"))
421 15361 : CALL section_add_keyword(section, keyword)
422 15361 : CALL keyword_release(keyword)
423 :
424 : CALL keyword_create(keyword, __LOCATION__, name="WALLTIME", &
425 : variants=["WALLTI"], &
426 : description="Maximum execution time for this run. Time in seconds or in HH:MM:SS.", &
427 30722 : usage="WALLTIME {real} or {HH:MM:SS}", default_lc_val="")
428 15361 : CALL section_add_keyword(section, keyword)
429 15361 : CALL keyword_release(keyword)
430 :
431 : CALL keyword_create(keyword, __LOCATION__, name="ECHO_INPUT", &
432 : description="If the input should be echoed to the output with all the "// &
433 : "defaults made explicit", &
434 15361 : usage="ECHO_INPUT NO", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
435 15361 : CALL section_add_keyword(section, keyword)
436 15361 : CALL keyword_release(keyword)
437 :
438 : CALL keyword_create(keyword, __LOCATION__, name="ECHO_ALL_HOSTS", &
439 : description="Echo a list of hostname and pid for all MPI processes.", &
440 15361 : usage="ECHO_ALL_HOSTS NO", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
441 15361 : CALL section_add_keyword(section, keyword)
442 15361 : CALL keyword_release(keyword)
443 :
444 : CALL keyword_create(keyword, __LOCATION__, name="ENABLE_MPI_IO", &
445 : description="Enable MPI parallelization for all supported I/O routines "// &
446 : "Currently, only cube file writer/reader routines use MPI I/O. Disabling "// &
447 : "this flag might speed up calculations dominated by I/O.", &
448 15361 : usage="ENABLE_MPI_IO FALSE", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
449 15361 : CALL section_add_keyword(section, keyword)
450 15361 : CALL keyword_release(keyword)
451 :
452 : CALL keyword_create(keyword, __LOCATION__, name="TRACE", &
453 : description="If a debug trace of the execution of the program should be written", &
454 : usage="TRACE", &
455 15361 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
456 15361 : CALL section_add_keyword(section, keyword)
457 15361 : CALL keyword_release(keyword)
458 :
459 : CALL keyword_create(keyword, __LOCATION__, name="TRACE_MASTER", &
460 : description="For parallel TRACEd runs: only the master node writes output.", &
461 : usage="TRACE_MASTER", &
462 15361 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
463 15361 : CALL section_add_keyword(section, keyword)
464 15361 : CALL keyword_release(keyword)
465 :
466 : CALL keyword_create( &
467 : keyword, __LOCATION__, name="TRACE_MAX", &
468 : description="Limit the total number a given subroutine is printed in the trace. Accounting is not influenced.", &
469 15361 : usage="TRACE_MAX 100", default_i_val=HUGE(0))
470 15361 : CALL section_add_keyword(section, keyword)
471 15361 : CALL keyword_release(keyword)
472 :
473 : CALL keyword_create( &
474 : keyword, __LOCATION__, name="TRACE_ROUTINES", &
475 : description="A list of routines to trace. If left empty all routines are traced. Accounting is not influenced.", &
476 : usage="TRACE_ROUTINES {routine_name1} {routine_name2} ...", type_of_var=char_t, &
477 15361 : n_var=-1)
478 15361 : CALL section_add_keyword(section, keyword)
479 15361 : CALL keyword_release(keyword)
480 :
481 : CALL keyword_create( &
482 : keyword, __LOCATION__, name="FLUSH_SHOULD_FLUSH", &
483 : description="Flush output regularly, enabling this option might degrade performance significantly on certain machines.", &
484 : usage="FLUSH_SHOULD_FLUSH", &
485 15361 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
486 15361 : CALL section_add_keyword(section, keyword)
487 15361 : CALL keyword_release(keyword)
488 :
489 : CALL keyword_create(keyword, __LOCATION__, name="CALLGRAPH", &
490 : description="At the end of the run write a callgraph to file, "// &
491 : "which contains detailed timing informations. "// &
492 : "This callgraph can be viewed e.g. with the open-source program kcachegrind.", &
493 : usage="CALLGRAPH {NONE|MASTER|ALL}", &
494 : default_i_val=CALLGRAPH_NONE, lone_keyword_i_val=CALLGRAPH_MASTER, &
495 : enum_c_vals=s2a("NONE", "MASTER", "ALL"), &
496 : enum_desc=s2a("No callgraph gets written", &
497 : "Only the master process writes his callgraph", &
498 : "All processes write their callgraph (into a separate files)."), &
499 15361 : enum_i_vals=[CALLGRAPH_NONE, CALLGRAPH_MASTER, CALLGRAPH_ALL])
500 15361 : CALL section_add_keyword(section, keyword)
501 15361 : CALL keyword_release(keyword)
502 :
503 : CALL keyword_create(keyword, __LOCATION__, name="CALLGRAPH_FILE_NAME", &
504 : description="Name of the callgraph file, which is written at the end of the run. "// &
505 : "If not specified the project name will be used as filename.", &
506 15361 : usage="CALLGRAPH_FILE_NAME {filename}", default_lc_val="")
507 15361 : CALL section_add_keyword(section, keyword)
508 15361 : CALL keyword_release(keyword)
509 :
510 : CALL keyword_create(keyword, __LOCATION__, name="SEED", &
511 : description="Initial seed for the global (pseudo)random number generator "// &
512 : "to create a stream of normally Gaussian distributed random numbers. "// &
513 : "Exactly 1 or 6 positive integer values are expected. A single value is "// &
514 : "replicated to fill up the full seed array with 6 numbers.", &
515 : n_var=-1, &
516 : type_of_var=integer_t, &
517 : usage="SEED {INTEGER} .. {INTEGER}", &
518 15361 : default_i_vals=[2000])
519 15361 : CALL section_add_keyword(section, keyword)
520 15361 : CALL keyword_release(keyword)
521 :
522 : CALL keyword_create(keyword, __LOCATION__, name="SAVE_MEM", &
523 : description="Some sections of the input structure are deallocated when not needed,"// &
524 : " and reallocated only when used. This reduces the required maximum memory.", &
525 : usage="SAVE_MEM", &
526 15361 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
527 15361 : CALL section_add_keyword(section, keyword)
528 15361 : CALL keyword_release(keyword)
529 :
530 : CALL cp_print_key_section_create(print_key, __LOCATION__, "TIMINGS", description= &
531 : "Controls the printing of the timing report at the end of CP2K execution", &
532 15361 : print_level=silent_print_level, filename="__STD_OUT__")
533 :
534 : CALL keyword_create(keyword, __LOCATION__, name="THRESHOLD", &
535 : description="Specify % of CPUTIME above which the contribution will be inserted in the"// &
536 : " final timing report (e.g. 0.02 = 2%)", &
537 : usage="THRESHOLD {REAL}", &
538 15361 : default_r_val=0.02_dp)
539 15361 : CALL section_add_keyword(print_key, keyword)
540 15361 : CALL keyword_release(keyword)
541 :
542 : CALL keyword_create(keyword, __LOCATION__, name="SORT_BY_SELF_TIME", &
543 : description="Sort the final timing report by the average self (exclusive) time instead of the "// &
544 : "total (inclusive) time of a routine", &
545 : usage="SORT_BY_SELF_TIME on", &
546 15361 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
547 15361 : CALL section_add_keyword(print_key, keyword)
548 15361 : CALL keyword_release(keyword)
549 :
550 : CALL keyword_create(keyword, __LOCATION__, name="REPORT_MAXLOC", &
551 : description="Report the rank with the slowest maximum self timing."// &
552 : " Can be used to debug hard- or software."// &
553 : " Also enables ECHO_ALL_HOSTS to link rank to hostname.", &
554 : usage="REPORT_MAXLOC on", &
555 15361 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
556 15361 : CALL section_add_keyword(print_key, keyword)
557 15361 : CALL keyword_release(keyword)
558 :
559 : CALL keyword_create(keyword, __LOCATION__, name="TIME_MPI", &
560 : description="Include message_passing calls in the timing report (useful with CALLGRAPH).", &
561 : usage="TIME_MPI .FALSE.", &
562 15361 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
563 15361 : CALL section_add_keyword(print_key, keyword)
564 15361 : CALL keyword_release(keyword)
565 :
566 : CALL keyword_create(keyword, __LOCATION__, name="TIMINGS_LEVEL", &
567 : description="Specify the level of timings report. "// &
568 : "Possible values are: 0 (report only CP2K root timer), 1 (all timers).", &
569 : usage="TIMINGS_LEVEL 1", &
570 15361 : default_i_val=default_timings_level, lone_keyword_i_val=default_timings_level)
571 15361 : CALL section_add_keyword(print_key, keyword)
572 15361 : CALL keyword_release(keyword)
573 :
574 15361 : CALL section_add_subsection(section, print_key)
575 15361 : CALL section_release(print_key)
576 :
577 : CALL cp_print_key_section_create(print_key, __LOCATION__, "REFERENCES", description= &
578 : "Controls the printing of the references relevant to the calculations performed", &
579 15361 : print_level=silent_print_level, filename="__STD_OUT__")
580 15361 : CALL section_add_subsection(section, print_key)
581 15361 : CALL section_release(print_key)
582 :
583 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
584 : description="controls the printing of initialization controlled by the global section", &
585 15361 : print_level=silent_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
586 15361 : CALL section_add_subsection(section, print_key)
587 15361 : CALL section_release(print_key)
588 :
589 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PRINT", description= &
590 : "controls the printing of physical and mathematical constants", &
591 15361 : print_level=medium_print_level, filename="__STD_OUT__")
592 :
593 : CALL keyword_create(keyword, __LOCATION__, name="BASIC_DATA_TYPES", &
594 : description="Controls the printing of the basic data types.", &
595 15361 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
596 15361 : CALL section_add_keyword(print_key, keyword)
597 15361 : CALL keyword_release(keyword)
598 : CALL keyword_create(keyword, __LOCATION__, name="physcon", &
599 : description="if the printkey is active prints the physical constants", &
600 15361 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
601 15361 : CALL section_add_keyword(print_key, keyword)
602 15361 : CALL keyword_release(keyword)
603 : CALL keyword_create(keyword, __LOCATION__, name="SPHERICAL_HARMONICS", &
604 : description="if the printkey is active prints the spherical harmonics", &
605 15361 : default_i_val=-1, type_of_var=integer_t)
606 15361 : CALL section_add_keyword(print_key, keyword)
607 15361 : CALL keyword_release(keyword)
608 : CALL keyword_create(keyword, __LOCATION__, name="RNG_MATRICES", &
609 : description="Prints the transformation matrices used by the random number generator", &
610 : default_l_val=.FALSE., &
611 15361 : lone_keyword_l_val=.TRUE.)
612 15361 : CALL section_add_keyword(print_key, keyword)
613 15361 : CALL keyword_release(keyword)
614 : CALL keyword_create(keyword, __LOCATION__, name="RNG_CHECK", &
615 : description="Performs a check of the global (pseudo)random "// &
616 : "number generator (RNG) and prints the result", &
617 : default_l_val=.FALSE., &
618 15361 : lone_keyword_l_val=.TRUE.)
619 15361 : CALL section_add_keyword(print_key, keyword)
620 15361 : CALL keyword_release(keyword)
621 : CALL keyword_create(keyword, __LOCATION__, name="GLOBAL_GAUSSIAN_RNG", &
622 : description="Prints the initial status of the global Gaussian "// &
623 : "(pseudo)random number stream which is mostly used for "// &
624 : "the velocity initialization", &
625 : default_l_val=.FALSE., &
626 15361 : lone_keyword_l_val=.TRUE.)
627 15361 : CALL section_add_keyword(print_key, keyword)
628 15361 : CALL keyword_release(keyword)
629 :
630 15361 : CALL section_add_subsection(section, print_key)
631 15361 : CALL section_release(print_key)
632 15361 : NULLIFY (sub_section)
633 : ! FM section
634 15361 : CALL create_fm_section(sub_section)
635 15361 : CALL section_add_subsection(section, sub_section)
636 15361 : CALL section_release(sub_section)
637 : ! DBCSR options
638 15361 : CALL create_dbcsr_section(sub_section)
639 15361 : CALL section_add_subsection(section, sub_section)
640 15361 : CALL section_release(sub_section)
641 : ! FM diagonalization redistribution rules
642 15361 : CALL create_fm_diag_rules_section(sub_section)
643 15361 : CALL section_add_subsection(section, sub_section)
644 15361 : CALL section_release(sub_section)
645 : ! Grid library
646 15361 : CALL create_grid_section(sub_section)
647 15361 : CALL section_add_subsection(section, sub_section)
648 15361 : CALL section_release(sub_section)
649 :
650 15361 : END SUBROUTINE create_global_section
651 :
652 : ! **************************************************************************************************
653 : !> \brief Creates the dbcsr section for configuring FM
654 : !> \param section ...
655 : !> \date 2011-04-05
656 : !> \author Florian Schiffmann
657 : ! **************************************************************************************************
658 15361 : SUBROUTINE create_fm_section(section)
659 : TYPE(section_type), POINTER :: section
660 :
661 : INTEGER :: default_matmul
662 : TYPE(keyword_type), POINTER :: keyword
663 :
664 15361 : CPASSERT(.NOT. ASSOCIATED(section))
665 : CALL section_create(section, __LOCATION__, name="FM", &
666 : description="Configuration options for the full matrices.", &
667 15361 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
668 :
669 15361 : NULLIFY (keyword)
670 :
671 : CALL keyword_create(keyword, __LOCATION__, name="NROW_BLOCKS", &
672 : description="Defines the number of rows per scalapack block in "// &
673 : "the creation of block cyclic dense matrices. "// &
674 : "Use an internal default if zero or negative.", &
675 15361 : default_i_val=cp_fm_struct_get_nrow_block())
676 15361 : CALL section_add_keyword(section, keyword)
677 15361 : CALL keyword_release(keyword)
678 :
679 : CALL keyword_create(keyword, __LOCATION__, name="NCOL_BLOCKS", &
680 : description="Defines the number of columns per scalapack block in "// &
681 : "the creation of vlock cyclic dense matrices. "// &
682 : "Use an internal default if zero or negative.", &
683 15361 : default_i_val=cp_fm_struct_get_ncol_block())
684 15361 : CALL section_add_keyword(section, keyword)
685 15361 : CALL keyword_release(keyword)
686 :
687 : CALL keyword_create(keyword, __LOCATION__, name="FORCE_BLOCK_SIZE", &
688 : description="Ensure for small matrices that the layout is compatible "// &
689 : "with bigger ones, i.e. no subdivision is performed (can break LAPACK).", &
690 : usage="FORCE_BLOCK_SIZE", &
691 15361 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
692 15361 : CALL section_add_keyword(section, keyword)
693 15361 : CALL keyword_release(keyword)
694 :
695 : #if defined(__COSMA)
696 15361 : default_matmul = do_cosma
697 : #else
698 : default_matmul = do_scalapack
699 : #endif
700 :
701 : CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_MATRIX_MULTIPLICATION", &
702 : description="Allows to switch between scalapack pxgemm and COSMA pxgemm. "// &
703 : "COSMA reduces the communication costs but increases the memory demands. "// &
704 : "The performance of Scalapack's pxgemm on GPU's depends "// &
705 : "crucially on the BLOCK_SIZES. Make sure optimized kernels are available.", &
706 : default_i_val=default_matmul, &
707 : enum_i_vals=[do_scalapack, do_scalapack, do_cosma], &
708 : enum_c_vals=s2a("SCALAPACK", "PDGEMM", "COSMA"), &
709 : enum_desc=s2a("Standard ScaLAPACK pdgemm", &
710 : "Alias for ScaLAPACK", &
711 15361 : "COSMA is employed. See <https://github.com/eth-cscs/COSMA>."))
712 15361 : CALL section_add_keyword(section, keyword)
713 15361 : CALL keyword_release(keyword)
714 :
715 : !
716 15361 : END SUBROUTINE create_fm_section
717 : ! **************************************************************************************************
718 : !> \brief Creates the input section used to define the heuristic rules which determine if
719 : !> a FM matrix should be redistributed before diagonalizing it.
720 : !> \param section the input section to create
721 : !> \author Nico Holmberg [01.2018]
722 : ! **************************************************************************************************
723 15361 : SUBROUTINE create_fm_diag_rules_section(section)
724 : TYPE(section_type), POINTER :: section
725 :
726 : TYPE(keyword_type), POINTER :: keyword
727 :
728 15361 : CPASSERT(.NOT. ASSOCIATED(section))
729 : CALL section_create(section, __LOCATION__, name="FM_DIAG_SETTINGS", &
730 : description="This section defines a set of heuristic rules which are "// &
731 : "used to calculate the optimal number of CPUs, M, needed to diagonalize a "// &
732 : "full matrix distributed on N processors (FM type). If M < N, the matrix "// &
733 : "is redistributed onto M processors before it is diagonalized. "// &
734 : "The optimal value is calculate according to M = ((K+a*x-1)/(a*x))*a, "// &
735 : "where K is the size of the matrix, and {a, x} are integers defined below. "// &
736 : "The default values have been selected based on timings on a Cray XE6. "// &
737 : "Supports diagonalization libraries SL and ELPA (see keyword ELPA_FORCE_REDISTRIBUTE).", &
738 15361 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
739 :
740 15361 : NULLIFY (keyword)
741 :
742 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_A", &
743 : description="Parameter used for defining the rule which determines the optimal "// &
744 : "number of CPUs needed to diagonalize a full distributed matrix. The optimal "// &
745 : "number of CPUs will be an integer multiple of this variable.", &
746 : usage="PARAMETER_A 4", type_of_var=integer_t, &
747 15361 : default_i_val=4)
748 15361 : CALL section_add_keyword(section, keyword)
749 15361 : CALL keyword_release(keyword)
750 :
751 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_X", &
752 : description="Parameter used for defining the rule which determines the optimal "// &
753 : "number of CPUs needed to diagonalize a full distributed matrix. The optimal "// &
754 : "number of CPUs will be roughly proportional to this value.", &
755 : usage="PARAMETER_X 60", type_of_var=integer_t, &
756 15361 : default_i_val=60)
757 15361 : CALL section_add_keyword(section, keyword)
758 15361 : CALL keyword_release(keyword)
759 :
760 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_FM_REDISTRIBUTE", &
761 : description="Controls printing of information related to this section. For each "// &
762 : "diagonalized matrix, prints the size of the matrix, the optimal number of CPUs, "// &
763 : "as well as notifies if the matrix was redistributed. Useful for testing.", &
764 : usage="PRINT_FM_REDISTRIBUTE", type_of_var=logical_t, &
765 15361 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
766 15361 : CALL section_add_keyword(section, keyword)
767 15361 : CALL keyword_release(keyword)
768 :
769 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_FORCE_REDISTRIBUTE", &
770 : description="Controls how to perform redistribution when ELPA is used for diagonalization. "// &
771 : "By default, redistribution is always performed using the defined rules. "// &
772 : "By turning off this keyword, matrices are redistributed only to prevent crashes in the ELPA "// &
773 : "library which happens when the original matrix is distributed over too many processors.", &
774 : usage="ELPA_FORCE_REDISTRIBUTE", type_of_var=logical_t, &
775 15361 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
776 15361 : CALL section_add_keyword(section, keyword)
777 15361 : CALL keyword_release(keyword)
778 :
779 15361 : END SUBROUTINE create_fm_diag_rules_section
780 :
781 : ! **************************************************************************************************
782 : !> \brief Creates the section for configuring the grid library
783 : !> \param section ...
784 : !> \author Ole Schuett
785 : ! **************************************************************************************************
786 15361 : SUBROUTINE create_grid_section(section)
787 : TYPE(section_type), POINTER :: section
788 :
789 : TYPE(keyword_type), POINTER :: keyword
790 :
791 15361 : CPASSERT(.NOT. ASSOCIATED(section))
792 : CALL section_create(section, __LOCATION__, name="GRID", &
793 : description="Configuration options for the grid library, "// &
794 : "which performs e.g. the collocate and integrate of the GPW method.", &
795 15361 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
796 :
797 15361 : NULLIFY (keyword)
798 : CALL keyword_create(keyword, __LOCATION__, name="BACKEND", &
799 : description="Selects the backed used by the grid library.", &
800 : default_i_val=GRID_BACKEND_AUTO, &
801 : enum_i_vals=[GRID_BACKEND_AUTO, GRID_BACKEND_REF, GRID_BACKEND_CPU, &
802 : GRID_BACKEND_DGEMM, GRID_BACKEND_GPU, GRID_BACKEND_HIP], &
803 : enum_c_vals=s2a("AUTO", "REFERENCE", "CPU", "DGEMM", "GPU", "HIP"), &
804 : enum_desc=s2a("Let the grid library pick the backend automatically", &
805 : "Reference backend implementation", &
806 : "Optimized CPU backend", &
807 : "Alternative CPU backend based on DGEMM", &
808 : "GPU backend optimized for CUDA that also supports HIP", &
809 15361 : "HIP backend optimized for ROCm"))
810 15361 : CALL section_add_keyword(section, keyword)
811 15361 : CALL keyword_release(keyword)
812 :
813 : CALL keyword_create(keyword, __LOCATION__, name="VALIDATE", &
814 : description="When enabled the reference backend is run in shadow mode "// &
815 : "and its results are compared with those from the selected backend. "// &
816 : "If the two results differ by too much then the calculation is aborted.", &
817 15361 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
818 15361 : CALL section_add_keyword(section, keyword)
819 15361 : CALL keyword_release(keyword)
820 :
821 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_CUTOFF", &
822 : description="When enabled the cpu backend "// &
823 : "apply a spherical cutoff on the top of the cube. "// &
824 : "There is a performance penalty using it in "// &
825 : "combination with the cpu backend but it is on by "// &
826 : "default for the regtests", default_l_val=.TRUE., &
827 15361 : lone_keyword_l_val=.TRUE.)
828 15361 : CALL section_add_keyword(section, keyword)
829 15361 : CALL keyword_release(keyword)
830 :
831 15361 : END SUBROUTINE create_grid_section
832 :
833 : END MODULE input_cp2k_global
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