Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 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, mol_dyn_run, mon_car_run, negf_run, none_run, pint_run, &
57 : 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 15140 : 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 15140 : NULLIFY (print_key)
97 15140 : 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 15140 : n_keywords=7, n_subsections=0, repeats=.FALSE.)
102 :
103 15140 : 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 15140 : enum_i_vals=(/BLACS_GRID_SQUARE, BLACS_GRID_ROW, BLACS_GRID_COL/))
111 15140 : CALL section_add_keyword(section, keyword)
112 15140 : 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 15140 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
119 15140 : CALL section_add_keyword(section, keyword)
120 15140 : 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 15140 : default_i_val=FM_DIAG_TYPE_DEFAULT)
138 15140 : CALL section_add_keyword(section, keyword)
139 15140 : 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 15140 : default_i_val=FM_CHOLESKY_TYPE_DEFAULT)
153 15140 : CALL section_add_keyword(section, keyword)
154 15140 : CALL keyword_release(keyword)
155 :
156 : #if defined(__SPLA) && defined(__OFFLOAD_GEMM)
157 : default_dgemm = do_dgemm_spla
158 : #else
159 15140 : 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 15140 : enum_desc=s2a("SPLA library", "BLAS library"))
171 15140 : CALL section_add_keyword(section, keyword)
172 15140 : 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 15140 : default_r_val=-1.0_dp)
179 15140 : CALL section_add_keyword(section, keyword)
180 15140 : 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 15140 : enum_desc=elpa_kernel_descriptions)
188 15140 : CALL section_add_keyword(section, keyword)
189 15140 : 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 15140 : default_i_val=16)
197 15140 : CALL section_add_keyword(section, keyword)
198 15140 : 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 15140 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
210 15140 : CALL section_add_keyword(section, keyword)
211 15140 : 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 15140 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
222 15140 : CALL section_add_keyword(section, keyword)
223 15140 : 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 15140 : filename="__STD_OUT__")
229 15140 : CALL section_add_subsection(section, print_key)
230 15140 : 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 15140 : default_i_val=1024)
238 15140 : CALL section_add_keyword(section, keyword)
239 15140 : 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 15140 : default_i_val=1024)
247 15140 : CALL section_add_keyword(section, keyword)
248 15140 : 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 30280 : "Same as FFTW3 (for compatibility with CP2K 2.3)"))
270 15140 : CALL section_add_keyword(section, keyword)
271 15140 : 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 15140 : usage="FFTW_WISDOM_FILE_NAME wisdom.dat", default_lc_val="/etc/fftw/wisdom")
281 15140 : CALL section_add_keyword(section, keyword)
282 15140 : 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 30280 : "Measurements trying all possibilities - use with caution."))
303 15140 : CALL section_add_keyword(section, keyword)
304 15140 : 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 15140 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
318 15140 : CALL section_add_keyword(section, keyword)
319 15140 : 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 15140 : usage="FFT_POOL_SCRATCH_LIMIT {INTEGER}", default_i_val=15)
324 15140 : CALL section_add_keyword(section, keyword)
325 15140 : 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 15140 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
331 15140 : CALL section_add_keyword(section, keyword)
332 15140 : 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 30280 : high_print_level, debug_print_level/))
345 15140 : CALL section_add_keyword(section, keyword)
346 15140 : 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 30280 : default_i_val=do_cp2k)
367 15140 : CALL section_add_keyword(section, keyword)
368 15140 : 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 30280 : default_c_val="PROJECT")
376 15140 : CALL section_add_keyword(section, keyword)
377 15140 : 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 15140 : usage="OUTPUT_FILE_NAME {filename}", default_lc_val="")
384 15140 : CALL section_add_keyword(section, keyword)
385 15140 : 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"), &
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, driver_run, negf_run/), &
406 : enum_desc=s2a("Perform no tasks", "Computes energy", "Computes energy and forces", &
407 : "Molecular Dynamics", "Geometry Optimization", "Monte Carlo", &
408 : "Performs a Debug analysis", "Basis set superposition error", "Linear Response", &
409 : "Path integral", "Vibrational analysis", "Band methods", &
410 : "Cell optimization. Both cell vectors and atomic positions are optimised.", &
411 : "Alias for ENERGY", "Alias for ENERGY", "Alias for MD", "Alias for GEO_OPT", &
412 : "Alias for MC", "Alias for LR", "Alias for VIBRATIONAL_ANALYSIS", &
413 : "Real Time propagation run (fixed ionic positions)", &
414 : "Ehrenfest dynamics (using real time propagation of the wavefunction)", &
415 : "Temperature Accelerated Monte Carlo (TAMC)", &
416 : "Tree Monte Carlo (TMC), a pre-sampling MC algorithm", &
417 : "i-PI driver mode", &
418 45420 : "Non-equilibrium Green's function method"))
419 15140 : CALL section_add_keyword(section, keyword)
420 15140 : CALL keyword_release(keyword)
421 :
422 : CALL keyword_create(keyword, __LOCATION__, name="WALLTIME", &
423 : variants=(/"WALLTI"/), &
424 : description="Maximum execution time for this run. Time in seconds or in HH:MM:SS.", &
425 30280 : usage="WALLTIME {real} or {HH:MM:SS}", default_lc_val="")
426 15140 : CALL section_add_keyword(section, keyword)
427 15140 : CALL keyword_release(keyword)
428 :
429 : CALL keyword_create(keyword, __LOCATION__, name="ECHO_INPUT", &
430 : description="If the input should be echoed to the output with all the "// &
431 : "defaults made explicit", &
432 15140 : usage="ECHO_INPUT NO", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
433 15140 : CALL section_add_keyword(section, keyword)
434 15140 : CALL keyword_release(keyword)
435 :
436 : CALL keyword_create(keyword, __LOCATION__, name="ECHO_ALL_HOSTS", &
437 : description="Echo a list of hostname and pid for all MPI processes.", &
438 15140 : usage="ECHO_ALL_HOSTS NO", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
439 15140 : CALL section_add_keyword(section, keyword)
440 15140 : CALL keyword_release(keyword)
441 :
442 : CALL keyword_create(keyword, __LOCATION__, name="ENABLE_MPI_IO", &
443 : description="Enable MPI parallelization for all supported I/O routines "// &
444 : "Currently, only cube file writer/reader routines use MPI I/O. Disabling "// &
445 : "this flag might speed up calculations dominated by I/O.", &
446 15140 : usage="ENABLE_MPI_IO FALSE", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
447 15140 : CALL section_add_keyword(section, keyword)
448 15140 : CALL keyword_release(keyword)
449 :
450 : CALL keyword_create(keyword, __LOCATION__, name="TRACE", &
451 : description="If a debug trace of the execution of the program should be written", &
452 : usage="TRACE", &
453 15140 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
454 15140 : CALL section_add_keyword(section, keyword)
455 15140 : CALL keyword_release(keyword)
456 :
457 : CALL keyword_create(keyword, __LOCATION__, name="TRACE_MASTER", &
458 : description="For parallel TRACEd runs: only the master node writes output.", &
459 : usage="TRACE_MASTER", &
460 15140 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
461 15140 : CALL section_add_keyword(section, keyword)
462 15140 : CALL keyword_release(keyword)
463 :
464 : CALL keyword_create( &
465 : keyword, __LOCATION__, name="TRACE_MAX", &
466 : description="Limit the total number a given subroutine is printed in the trace. Accounting is not influenced.", &
467 15140 : usage="TRACE_MAX 100", default_i_val=HUGE(0))
468 15140 : CALL section_add_keyword(section, keyword)
469 15140 : CALL keyword_release(keyword)
470 :
471 : CALL keyword_create( &
472 : keyword, __LOCATION__, name="TRACE_ROUTINES", &
473 : description="A list of routines to trace. If left empty all routines are traced. Accounting is not influenced.", &
474 : usage="TRACE_ROUTINES {routine_name1} {routine_name2} ...", type_of_var=char_t, &
475 15140 : n_var=-1)
476 15140 : CALL section_add_keyword(section, keyword)
477 15140 : CALL keyword_release(keyword)
478 :
479 : CALL keyword_create( &
480 : keyword, __LOCATION__, name="FLUSH_SHOULD_FLUSH", &
481 : description="Flush output regularly, enabling this option might degrade performance significantly on certain machines.", &
482 : usage="FLUSH_SHOULD_FLUSH", &
483 15140 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
484 15140 : CALL section_add_keyword(section, keyword)
485 15140 : CALL keyword_release(keyword)
486 :
487 : CALL keyword_create(keyword, __LOCATION__, name="CALLGRAPH", &
488 : description="At the end of the run write a callgraph to file, "// &
489 : "which contains detailed timing informations. "// &
490 : "This callgraph can be viewed e.g. with the open-source program kcachegrind.", &
491 : usage="CALLGRAPH {NONE|MASTER|ALL}", &
492 : default_i_val=CALLGRAPH_NONE, lone_keyword_i_val=CALLGRAPH_MASTER, &
493 : enum_c_vals=s2a("NONE", "MASTER", "ALL"), &
494 : enum_desc=s2a("No callgraph gets written", &
495 : "Only the master process writes his callgraph", &
496 : "All processes write their callgraph (into a separate files)."), &
497 15140 : enum_i_vals=(/CALLGRAPH_NONE, CALLGRAPH_MASTER, CALLGRAPH_ALL/))
498 15140 : CALL section_add_keyword(section, keyword)
499 15140 : CALL keyword_release(keyword)
500 :
501 : CALL keyword_create(keyword, __LOCATION__, name="CALLGRAPH_FILE_NAME", &
502 : description="Name of the callgraph file, which is written at the end of the run. "// &
503 : "If not specified the project name will be used as filename.", &
504 15140 : usage="CALLGRAPH_FILE_NAME {filename}", default_lc_val="")
505 15140 : CALL section_add_keyword(section, keyword)
506 15140 : CALL keyword_release(keyword)
507 :
508 : CALL keyword_create(keyword, __LOCATION__, name="SEED", &
509 : description="Initial seed for the global (pseudo)random number generator "// &
510 : "to create a stream of normally Gaussian distributed random numbers. "// &
511 : "Exactly 1 or 6 positive integer values are expected. A single value is "// &
512 : "replicated to fill up the full seed array with 6 numbers.", &
513 : n_var=-1, &
514 : type_of_var=integer_t, &
515 : usage="SEED {INTEGER} .. {INTEGER}", &
516 15140 : default_i_vals=(/2000/))
517 15140 : CALL section_add_keyword(section, keyword)
518 15140 : CALL keyword_release(keyword)
519 :
520 : CALL keyword_create(keyword, __LOCATION__, name="SAVE_MEM", &
521 : description="Some sections of the input structure are deallocated when not needed,"// &
522 : " and reallocated only when used. This reduces the required maximum memory.", &
523 : usage="SAVE_MEM", &
524 15140 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
525 15140 : CALL section_add_keyword(section, keyword)
526 15140 : CALL keyword_release(keyword)
527 :
528 : CALL cp_print_key_section_create(print_key, __LOCATION__, "TIMINGS", description= &
529 : "Controls the printing of the timing report at the end of CP2K execution", &
530 15140 : print_level=silent_print_level, filename="__STD_OUT__")
531 :
532 : CALL keyword_create(keyword, __LOCATION__, name="THRESHOLD", &
533 : description="Specify % of CPUTIME above which the contribution will be inserted in the"// &
534 : " final timing report (e.g. 0.02 = 2%)", &
535 : usage="THRESHOLD {REAL}", &
536 15140 : default_r_val=0.02_dp)
537 15140 : CALL section_add_keyword(print_key, keyword)
538 15140 : CALL keyword_release(keyword)
539 :
540 : CALL keyword_create(keyword, __LOCATION__, name="SORT_BY_SELF_TIME", &
541 : description="Sort the final timing report by the average self (exclusive) time instead of the "// &
542 : "total (inclusive) time of a routine", &
543 : usage="SORT_BY_SELF_TIME on", &
544 15140 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
545 15140 : CALL section_add_keyword(print_key, keyword)
546 15140 : CALL keyword_release(keyword)
547 :
548 : CALL keyword_create(keyword, __LOCATION__, name="REPORT_MAXLOC", &
549 : description="Report the rank with the slowest maximum self timing."// &
550 : " Can be used to debug hard- or software."// &
551 : " Also enables ECHO_ALL_HOSTS to link rank to hostname.", &
552 : usage="REPORT_MAXLOC on", &
553 15140 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
554 15140 : CALL section_add_keyword(print_key, keyword)
555 15140 : CALL keyword_release(keyword)
556 :
557 : CALL keyword_create(keyword, __LOCATION__, name="TIME_MPI", &
558 : description="Include message_passing calls in the timing report (useful with CALLGRAPH).", &
559 : usage="TIME_MPI .FALSE.", &
560 15140 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
561 15140 : CALL section_add_keyword(print_key, keyword)
562 15140 : CALL keyword_release(keyword)
563 :
564 : CALL keyword_create(keyword, __LOCATION__, name="TIMINGS_LEVEL", &
565 : description="Specify the level of timings report. "// &
566 : "Possible values are: 0 (report only CP2K root timer), 1 (all timers).", &
567 : usage="TIMINGS_LEVEL 1", &
568 15140 : default_i_val=default_timings_level, lone_keyword_i_val=default_timings_level)
569 15140 : CALL section_add_keyword(print_key, keyword)
570 15140 : CALL keyword_release(keyword)
571 :
572 15140 : CALL section_add_subsection(section, print_key)
573 15140 : CALL section_release(print_key)
574 :
575 : CALL cp_print_key_section_create(print_key, __LOCATION__, "REFERENCES", description= &
576 : "Controls the printing of the references relevant to the calculations performed", &
577 15140 : print_level=silent_print_level, filename="__STD_OUT__")
578 15140 : CALL section_add_subsection(section, print_key)
579 15140 : CALL section_release(print_key)
580 :
581 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
582 : description="controls the printing of initialization controlled by the global section", &
583 15140 : print_level=silent_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
584 15140 : CALL section_add_subsection(section, print_key)
585 15140 : CALL section_release(print_key)
586 :
587 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PRINT", description= &
588 : "controls the printing of physical and mathematical constants", &
589 15140 : print_level=medium_print_level, filename="__STD_OUT__")
590 :
591 : CALL keyword_create(keyword, __LOCATION__, name="BASIC_DATA_TYPES", &
592 : description="Controls the printing of the basic data types.", &
593 15140 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
594 15140 : CALL section_add_keyword(print_key, keyword)
595 15140 : CALL keyword_release(keyword)
596 : CALL keyword_create(keyword, __LOCATION__, name="physcon", &
597 : description="if the printkey is active prints the physical constants", &
598 15140 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
599 15140 : CALL section_add_keyword(print_key, keyword)
600 15140 : CALL keyword_release(keyword)
601 : CALL keyword_create(keyword, __LOCATION__, name="SPHERICAL_HARMONICS", &
602 : description="if the printkey is active prints the spherical harmonics", &
603 15140 : default_i_val=-1, type_of_var=integer_t)
604 15140 : CALL section_add_keyword(print_key, keyword)
605 15140 : CALL keyword_release(keyword)
606 : CALL keyword_create(keyword, __LOCATION__, name="RNG_MATRICES", &
607 : description="Prints the transformation matrices used by the random number generator", &
608 : default_l_val=.FALSE., &
609 15140 : lone_keyword_l_val=.TRUE.)
610 15140 : CALL section_add_keyword(print_key, keyword)
611 15140 : CALL keyword_release(keyword)
612 : CALL keyword_create(keyword, __LOCATION__, name="RNG_CHECK", &
613 : description="Performs a check of the global (pseudo)random "// &
614 : "number generator (RNG) and prints the result", &
615 : default_l_val=.FALSE., &
616 15140 : lone_keyword_l_val=.TRUE.)
617 15140 : CALL section_add_keyword(print_key, keyword)
618 15140 : CALL keyword_release(keyword)
619 : CALL keyword_create(keyword, __LOCATION__, name="GLOBAL_GAUSSIAN_RNG", &
620 : description="Prints the initial status of the global Gaussian "// &
621 : "(pseudo)random number stream which is mostly used for "// &
622 : "the velocity initialization", &
623 : default_l_val=.FALSE., &
624 15140 : lone_keyword_l_val=.TRUE.)
625 15140 : CALL section_add_keyword(print_key, keyword)
626 15140 : CALL keyword_release(keyword)
627 :
628 15140 : CALL section_add_subsection(section, print_key)
629 15140 : CALL section_release(print_key)
630 15140 : NULLIFY (sub_section)
631 : ! FM section
632 15140 : CALL create_fm_section(sub_section)
633 15140 : CALL section_add_subsection(section, sub_section)
634 15140 : CALL section_release(sub_section)
635 : ! DBCSR options
636 15140 : CALL create_dbcsr_section(sub_section)
637 15140 : CALL section_add_subsection(section, sub_section)
638 15140 : CALL section_release(sub_section)
639 : ! FM diagonalization redistribution rules
640 15140 : CALL create_fm_diag_rules_section(sub_section)
641 15140 : CALL section_add_subsection(section, sub_section)
642 15140 : CALL section_release(sub_section)
643 : ! Grid library
644 15140 : CALL create_grid_section(sub_section)
645 15140 : CALL section_add_subsection(section, sub_section)
646 15140 : CALL section_release(sub_section)
647 :
648 15140 : END SUBROUTINE create_global_section
649 :
650 : ! **************************************************************************************************
651 : !> \brief Creates the dbcsr section for configuring FM
652 : !> \param section ...
653 : !> \date 2011-04-05
654 : !> \author Florian Schiffmann
655 : ! **************************************************************************************************
656 15140 : SUBROUTINE create_fm_section(section)
657 : TYPE(section_type), POINTER :: section
658 :
659 : INTEGER :: default_matmul
660 : TYPE(keyword_type), POINTER :: keyword
661 :
662 15140 : CPASSERT(.NOT. ASSOCIATED(section))
663 : CALL section_create(section, __LOCATION__, name="FM", &
664 : description="Configuration options for the full matrices.", &
665 15140 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
666 :
667 15140 : NULLIFY (keyword)
668 :
669 : CALL keyword_create(keyword, __LOCATION__, name="NROW_BLOCKS", &
670 : description="Defines the number of rows per scalapack block in "// &
671 : "the creation of block cyclic dense matrices. "// &
672 : "Use an internal default if zero or negative.", &
673 15140 : default_i_val=cp_fm_struct_get_nrow_block())
674 15140 : CALL section_add_keyword(section, keyword)
675 15140 : CALL keyword_release(keyword)
676 :
677 : CALL keyword_create(keyword, __LOCATION__, name="NCOL_BLOCKS", &
678 : description="Defines the number of columns per scalapack block in "// &
679 : "the creation of vlock cyclic dense matrices. "// &
680 : "Use an internal default if zero or negative.", &
681 15140 : default_i_val=cp_fm_struct_get_ncol_block())
682 15140 : CALL section_add_keyword(section, keyword)
683 15140 : CALL keyword_release(keyword)
684 :
685 : CALL keyword_create(keyword, __LOCATION__, name="FORCE_BLOCK_SIZE", &
686 : description="Ensure for small matrices that the layout is compatible "// &
687 : "with bigger ones, i.e. no subdivision is performed (can break LAPACK).", &
688 : usage="FORCE_BLOCK_SIZE", &
689 15140 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
690 15140 : CALL section_add_keyword(section, keyword)
691 15140 : CALL keyword_release(keyword)
692 :
693 : #if defined(__COSMA)
694 15140 : default_matmul = do_cosma
695 : #else
696 : default_matmul = do_scalapack
697 : #endif
698 :
699 : CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_MATRIX_MULTIPLICATION", &
700 : description="Allows to switch between scalapack pxgemm and COSMA pxgemm. "// &
701 : "COSMA reduces the communication costs but increases the memory demands. "// &
702 : "The performance of Scalapack's pxgemm on GPU's depends "// &
703 : "crucially on the BLOCK_SIZES. Make sure optimized kernels are available.", &
704 : default_i_val=default_matmul, &
705 : enum_i_vals=(/do_scalapack, do_scalapack, do_cosma/), &
706 : enum_c_vals=s2a("SCALAPACK", "PDGEMM", "COSMA"), &
707 : enum_desc=s2a("Standard ScaLAPACK pdgemm", &
708 : "Alias for ScaLAPACK", &
709 15140 : "COSMA is employed. See <https://github.com/eth-cscs/COSMA>."))
710 15140 : CALL section_add_keyword(section, keyword)
711 15140 : CALL keyword_release(keyword)
712 :
713 : !
714 15140 : END SUBROUTINE create_fm_section
715 : ! **************************************************************************************************
716 : !> \brief Creates the input section used to define the heuristic rules which determine if
717 : !> a FM matrix should be redistributed before diagonalizing it.
718 : !> \param section the input section to create
719 : !> \author Nico Holmberg [01.2018]
720 : ! **************************************************************************************************
721 15140 : SUBROUTINE create_fm_diag_rules_section(section)
722 : TYPE(section_type), POINTER :: section
723 :
724 : TYPE(keyword_type), POINTER :: keyword
725 :
726 15140 : CPASSERT(.NOT. ASSOCIATED(section))
727 : CALL section_create(section, __LOCATION__, name="FM_DIAG_SETTINGS", &
728 : description="This section defines a set of heuristic rules which are "// &
729 : "used to calculate the optimal number of CPUs, M, needed to diagonalize a "// &
730 : "full matrix distributed on N processors (FM type). If M < N, the matrix "// &
731 : "is redistributed onto M processors before it is diagonalized. "// &
732 : "The optimal value is calculate according to M = ((K+a*x-1)/(a*x))*a, "// &
733 : "where K is the size of the matrix, and {a, x} are integers defined below. "// &
734 : "The default values have been selected based on timings on a Cray XE6. "// &
735 : "Supports diagonalization libraries SL and ELPA (see keyword ELPA_FORCE_REDISTRIBUTE).", &
736 15140 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
737 :
738 15140 : NULLIFY (keyword)
739 :
740 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_A", &
741 : description="Parameter used for defining the rule which determines the optimal "// &
742 : "number of CPUs needed to diagonalize a full distributed matrix. The optimal "// &
743 : "number of CPUs will be an integer multiple of this variable.", &
744 : usage="PARAMETER_A 4", type_of_var=integer_t, &
745 15140 : default_i_val=4)
746 15140 : CALL section_add_keyword(section, keyword)
747 15140 : CALL keyword_release(keyword)
748 :
749 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_X", &
750 : description="Parameter used for defining the rule which determines the optimal "// &
751 : "number of CPUs needed to diagonalize a full distributed matrix. The optimal "// &
752 : "number of CPUs will be roughly proportional to this value.", &
753 : usage="PARAMETER_X 60", type_of_var=integer_t, &
754 15140 : default_i_val=60)
755 15140 : CALL section_add_keyword(section, keyword)
756 15140 : CALL keyword_release(keyword)
757 :
758 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_FM_REDISTRIBUTE", &
759 : description="Controls printing of information related to this section. For each "// &
760 : "diagonalized matrix, prints the size of the matrix, the optimal number of CPUs, "// &
761 : "as well as notifies if the matrix was redistributed. Useful for testing.", &
762 : usage="PRINT_FM_REDISTRIBUTE", type_of_var=logical_t, &
763 15140 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
764 15140 : CALL section_add_keyword(section, keyword)
765 15140 : CALL keyword_release(keyword)
766 :
767 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_FORCE_REDISTRIBUTE", &
768 : description="Controls how to perform redistribution when ELPA is used for diagonalization. "// &
769 : "By default, redistribution is always performed using the defined rules. "// &
770 : "By turning off this keyword, matrices are redistributed only to prevent crashes in the ELPA "// &
771 : "library which happens when the original matrix is distributed over too many processors.", &
772 : usage="ELPA_FORCE_REDISTRIBUTE", type_of_var=logical_t, &
773 15140 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
774 15140 : CALL section_add_keyword(section, keyword)
775 15140 : CALL keyword_release(keyword)
776 :
777 15140 : END SUBROUTINE create_fm_diag_rules_section
778 :
779 : ! **************************************************************************************************
780 : !> \brief Creates the section for configuring the grid library
781 : !> \param section ...
782 : !> \author Ole Schuett
783 : ! **************************************************************************************************
784 15140 : SUBROUTINE create_grid_section(section)
785 : TYPE(section_type), POINTER :: section
786 :
787 : TYPE(keyword_type), POINTER :: keyword
788 :
789 15140 : CPASSERT(.NOT. ASSOCIATED(section))
790 : CALL section_create(section, __LOCATION__, name="GRID", &
791 : description="Configuration options for the grid library, "// &
792 : "which performs e.g. the collocate and integrate of the GPW method.", &
793 15140 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
794 :
795 15140 : NULLIFY (keyword)
796 : CALL keyword_create(keyword, __LOCATION__, name="BACKEND", &
797 : description="Selects the backed used by the grid library.", &
798 : default_i_val=GRID_BACKEND_AUTO, &
799 : enum_i_vals=(/GRID_BACKEND_AUTO, GRID_BACKEND_REF, GRID_BACKEND_CPU, &
800 : GRID_BACKEND_DGEMM, GRID_BACKEND_GPU, GRID_BACKEND_HIP/), &
801 : enum_c_vals=s2a("AUTO", "REFERENCE", "CPU", "DGEMM", "GPU", "HIP"), &
802 : enum_desc=s2a("Let the grid library pick the backend automatically", &
803 : "Reference backend implementation", &
804 : "Optimized CPU backend", &
805 : "Alternative CPU backend based on DGEMM", &
806 : "GPU backend optimized for CUDA that also supports HIP", &
807 15140 : "HIP backend optimized for ROCm"))
808 15140 : CALL section_add_keyword(section, keyword)
809 15140 : CALL keyword_release(keyword)
810 :
811 : CALL keyword_create(keyword, __LOCATION__, name="VALIDATE", &
812 : description="When enabled the reference backend is run in shadow mode "// &
813 : "and its results are compared with those from the selected backend. "// &
814 : "If the two results differ by too much then the calculation is aborted.", &
815 15140 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
816 15140 : CALL section_add_keyword(section, keyword)
817 15140 : CALL keyword_release(keyword)
818 :
819 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_CUTOFF", &
820 : description="When enabled the cpu backend "// &
821 : "apply a spherical cutoff on the top of the cube. "// &
822 : "There is a performance penalty using it in "// &
823 : "combination with the cpu backend but it is on by "// &
824 : "default for the regtests", default_l_val=.TRUE., &
825 15140 : lone_keyword_l_val=.TRUE.)
826 15140 : CALL section_add_keyword(section, keyword)
827 15140 : CALL keyword_release(keyword)
828 :
829 15140 : END SUBROUTINE create_grid_section
830 :
831 : END MODULE input_cp2k_global
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