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input_cp2k_nnp.F
Go to the documentation of this file.
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 Creates the NNP section of the input
10!> \author Christoph Schran (christoph.schran@rub.de)
11!> \author Dhruv Sharma (ds2173@cam.ac.uk)
12!> \date 2020-10-10
13! **************************************************************************************************
14MODULE input_cp2k_nnp
15
16 USE bibliography, ONLY: behler2007,&
17 behler2011,&
18 schran2020a,&
19 schran2020b
20 USE cp_output_handling, ONLY: cp_print_key_section_create,&
21 medium_print_level
22 USE cp_units, ONLY: cp_unit_to_cp2k
23 USE input_constants, ONLY: nnp_gpu_prec_double,&
24 nnp_gpu_prec_mixed,&
25 nnp_use_gpu_auto,&
26 nnp_use_gpu_off,&
27 nnp_use_gpu_on
28 USE input_keyword_types, ONLY: keyword_create,&
29 keyword_release,&
30 keyword_type
31 USE input_section_types, ONLY: section_add_keyword,&
32 section_add_subsection,&
33 section_create,&
34 section_release,&
35 section_type
36 USE input_val_types, ONLY: char_t,&
37 integer_t,&
38 real_t
39 USE kinds, ONLY: dp
40 USE string_utilities, ONLY: s2a
41#include "./base/base_uses.f90"
42
43 IMPLICIT NONE
44 PRIVATE
45
46 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .false.
47 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_nnp'
48
49 PUBLIC :: create_nnp_section
50
51CONTAINS
52
53! **************************************************************************************************
54!> \brief Create the input section for NNP
55!> \param section the section to create
56!> \date 2020-10-10
57!> \author Christoph Schran (christoph.schran@rub.de)
58! **************************************************************************************************
59 SUBROUTINE create_nnp_section(section)
60 TYPE(section_type), POINTER :: section
61
62 TYPE(keyword_type), POINTER :: keyword
63 TYPE(section_type), POINTER :: subsection, subsubsection
64
65 cpassert(.NOT. ASSOCIATED(section))
66 CALL section_create(section, __location__, name="NNP", &
67 description="This section contains all information to run a "// &
68 "Neural Network Potential (NNP) calculation.", &
69 n_keywords=5, n_subsections=3, repeats=.false., &
70 citations=[behler2007, behler2011, schran2020a, schran2020b])
71
72 NULLIFY (subsection, subsubsection, keyword)
73
74 CALL keyword_create(keyword, __location__, name="NNP_INPUT_FILE_NAME", &
75 description="File containing the input information for "// &
76 "the setup of the NNP (n2p2/RuNNer format).", &
77 repeats=.false., default_lc_val="input.nn")
78 CALL section_add_keyword(section, keyword)
79 CALL keyword_release(keyword)
80 CALL keyword_create(keyword, __location__, name="SCALE_FILE_NAME", &
81 description="File containing the scaling information for "// &
82 "the symmetry functions of the NNP.", &
83 repeats=.false., default_lc_val="scaling.data")
84 CALL section_add_keyword(section, keyword)
85 CALL keyword_release(keyword)
86
87 CALL keyword_create(keyword, __location__, name="RAD_SPLINE_N", &
88 description="Number of knots per radial group in "// &
89 "the cubic-Hermite spline tables that tabulate "// &
90 "the radial symmetry-function product "// &
91 "y(r) = exp(-eta*(r-rs)^2) * fcut(r). "// &
92 "The value error scales as O(1/n^4) and the "// &
93 "force (derivative) error as O(1/n^3); the "// &
94 "default keeps both inside the NNP regression "// &
95 "tolerance for a radial cutoff of ~12 bohr "// &
96 "(value ~1e-14, force ~1e-10). Larger cutoffs or "// &
97 "stricter tolerances may need a larger n, with "// &
98 "the force term the binding constraint. Memory "// &
99 "cost scales linearly in n per group.", &
100 repeats=.false., &
101 n_var=1, &
102 type_of_var=integer_t, &
103 default_i_val=8192, &
104 usage="RAD_SPLINE_N 8192")
105 CALL section_add_keyword(section, keyword)
106 CALL keyword_release(keyword)
107
108 CALL keyword_create(keyword, __location__, name="VERLET_SKIN", &
109 description="Verlet skin distance for the NNP descriptor "// &
110 "neighbour cell-list. The neighbour-list cutoff is "// &
111 "(symmetry-function cutoff + skin); the cell-list "// &
112 "chain is rebuilt only when an atom drifts more "// &
113 "than skin/2 from its rebuild-time position, "// &
114 "analogous to the LAMMPS 'neighbor <skin> bin' "// &
115 "command. Larger skin reduces the rebuild rate "// &
116 "but enlarges the per-atom neighbour list. "// &
117 "A negative value (default) selects the "// &
118 "automatic heuristic MIN(0.5 bohr, 0.1*cutoff). "// &
119 "Useful upper bound is half the smallest "// &
120 "perpendicular cell width.", &
121 repeats=.false., &
122 n_var=1, &
123 type_of_var=real_t, &
124 default_r_val=-1.0_dp, &
125 unit_str="bohr", &
126 usage="VERLET_SKIN [bohr] 0.5")
127 CALL section_add_keyword(section, keyword)
128 CALL keyword_release(keyword)
129
130 CALL keyword_create(keyword, __location__, name="USE_GPU", &
131 description="Choose between the CPU and GPU code paths for "// &
132 "the NNP energy and force evaluation. The GPU path "// &
133 "requires a build with CUDA or HIP support; it "// &
134 "reproduces the CPU results within the "// &
135 "regression-test tolerances. Analytic stress (e.g. "// &
136 "NPT) is accumulated on the device by the "// &
137 "force-scatter kernels; only energy-only "// &
138 "evaluations always use the CPU path.", &
139 usage="USE_GPU AUTO", &
140 repeats=.false., &
141 enum_c_vals=s2a("AUTO", "ON", "OFF"), &
142 enum_i_vals=[nnp_use_gpu_auto, nnp_use_gpu_on, nnp_use_gpu_off], &
143 enum_desc=s2a("Probe for a GPU at initialization and use it when "// &
144 "the build supports one, every rank sees a device, "// &
145 "the model fits the compiled-in device-table "// &
146 "capacities, and the system is large enough for the "// &
147 "transfer and launch overhead to pay off (currently "// &
148 "a thousand atoms per rank); otherwise fall back to "// &
149 "the CPU.", &
150 "Force the GPU code path; abort if the build has "// &
151 "no GPU support or no device is available.", &
152 "Force the CPU code path."), &
153 default_i_val=nnp_use_gpu_auto)
154 CALL section_add_keyword(section, keyword)
155 CALL keyword_release(keyword)
156
157 CALL keyword_create(keyword, __location__, name="GPU_PRECISION", &
158 description="Floating-point precision of the GPU code path. "// &
159 "Only meaningful when the GPU path is active.", &
160 usage="GPU_PRECISION DOUBLE", &
161 repeats=.false., &
162 enum_c_vals=s2a("DOUBLE", "MIXED"), &
163 enum_i_vals=[nnp_gpu_prec_double, nnp_gpu_prec_mixed], &
164 enum_desc=s2a("All-FP64 path; reproduces the CPU trajectory "// &
165 "within the regression-test tolerances.", &
166 "FP32 angular symmetry-function math with FP64 "// &
167 "radial functions, network evaluation and every "// &
168 "accumulator that sums over neighbours. Faster on "// &
169 "GPUs whose single-precision throughput exceeds "// &
170 "their double-precision throughput, at the cost of "// &
171 "a perturbation of energies and forces that is "// &
172 "model dependent (a relative 4.5e-11 on the "// &
173 "step-zero energy of the shipped regression-test "// &
174 "model, whose tests bound it at 1e-6; measure it "// &
175 "for your own)."), &
176 default_i_val=nnp_gpu_prec_double)
177 CALL section_add_keyword(section, keyword)
178 CALL keyword_release(keyword)
179
180 CALL keyword_create(keyword, __location__, name="VALIDATE", &
181 description="When enabled and the GPU code path is active, the CPU "// &
182 "reference implementation is run in shadow mode on every force "// &
183 "evaluation and its energies, forces and stress are compared with "// &
184 "those from the GPU path. If the two results differ by too much "// &
185 "then the calculation is aborted. Under USE_GPU AUTO the "// &
186 "system-size heuristic is skipped, so the GPU path engages "// &
187 "whenever the build and the machine support it. Has no effect "// &
188 "when the evaluation runs on the CPU, so the same input can be "// &
189 "used on every architecture.", &
190 usage="VALIDATE", &
191 default_l_val=.false., &
192 lone_keyword_l_val=.true.)
193 CALL section_add_keyword(section, keyword)
194 CALL keyword_release(keyword)
195
196 ! BIAS subsection
197 CALL section_create(subsection, __location__, name="BIAS", &
198 description="Section to bias the committee disagreement (sigma) by "// &
199 "E = 0.5 * K_B * (sigma - SIGMA_0)**2, if sigma > SIGMA_0.", &
200 n_keywords=2, n_subsections=0, repeats=.false., &
201 citations=[schran2020b])
202 CALL keyword_create(keyword, __location__, name="K_B", &
203 description="Harmonic spring constant of the bias potential [1/hartree].", &
204 repeats=.false., &
205 n_var=1, &
206 type_of_var=real_t, &
207 default_r_val=cp_unit_to_cp2k(value=0.1_dp, unit_str="hartree^-1"), &
208 unit_str="hartree^-1", &
209 usage="K_B [hartree^-1] 0.1")
210 CALL section_add_keyword(subsection, keyword)
211 CALL keyword_release(keyword)
212 CALL keyword_create(keyword, __location__, name="SIGMA_0", &
213 description="Shift of the harmonic bias potential.", &
214 repeats=.false., &
215 n_var=1, &
216 type_of_var=real_t, &
217 default_r_val=cp_unit_to_cp2k(value=0.1_dp, unit_str="hartree"), &
218 unit_str="hartree", &
219 usage="SIGMA_0 [hartree] 0.1")
220 CALL section_add_keyword(subsection, keyword)
221 CALL keyword_release(keyword)
222 CALL keyword_create(keyword, __location__, name="ALIGN_NNP_ENERGIES", &
223 description="Remove PES shifts within the committee by "// &
224 "subtracting energy for each committee member. Provide "// &
225 "one number per C-NNP member.", &
226 repeats=.false., &
227 n_var=-1, &
228 type_of_var=real_t, &
229 usage="ALIGN_NNP_ENERGIES <REAL> <REAL> ... <REAL>")
230 CALL section_add_keyword(subsection, keyword)
231 CALL keyword_release(keyword)
232 ! print bias subsubsection:
233 CALL create_nnp_bias_print_section(subsubsection)
234 CALL section_add_subsection(subsection, subsubsection)
235 CALL section_release(subsubsection)
236
237 CALL section_add_subsection(section, subsection)
238 CALL section_release(subsection)
239 ! end BIAS subsection
240
241 CALL section_create(subsection, __location__, name="MODEL", &
242 description="Section for a single NNP model. "// &
243 "If this section is repeated, a committee model (C-NNP) "// &
244 "is used where the NNP members share the same symmetry functions.", &
245 n_keywords=1, n_subsections=0, repeats=.true.)
246 CALL keyword_create(keyword, __location__, name="WEIGHTS", &
247 description="File containing the weights for the "// &
248 "artificial neural networks of the NNP. "// &
249 "The specified name is extended by .XXX.data", &
250 repeats=.false., default_lc_val="weights")
251 CALL section_add_keyword(subsection, keyword)
252 CALL keyword_release(keyword)
253 CALL section_add_subsection(section, subsection)
254 CALL section_release(subsection)
255
256 CALL create_nnp_print_section(subsection)
257 CALL section_add_subsection(section, subsection)
258 CALL section_release(subsection)
259
260 END SUBROUTINE create_nnp_section
261
262! **************************************************************************************************
263!> \brief Creates the print section for the nnp subsection
264!> \param section the section to create
265!> \date 2020-10-10
266!> \author Christoph Schran (christoph.schran@rub.de)
267! **************************************************************************************************
268 SUBROUTINE create_nnp_print_section(section)
269 TYPE(section_type), POINTER :: section
270
271 TYPE(keyword_type), POINTER :: keyword
272 TYPE(section_type), POINTER :: print_key
273
274 cpassert(.NOT. ASSOCIATED(section))
275 CALL section_create(section, __location__, name="PRINT", &
276 description="Section of possible print options in NNP code.", &
277 n_keywords=0, n_subsections=5, repeats=.false.)
278
279 NULLIFY (print_key, keyword)
280
281 CALL cp_print_key_section_create(print_key, __location__, "ENERGIES", &
282 description="Controls the printing of the NNP energies.", &
283 print_level=medium_print_level, common_iter_levels=1)
284 CALL section_add_subsection(section, print_key)
285 CALL section_release(print_key)
286
287 CALL cp_print_key_section_create(print_key, __location__, "FORCES", &
288 description="Controls the printing of the NNP forces.", &
289 print_level=medium_print_level, common_iter_levels=1)
290 CALL section_add_subsection(section, print_key)
291 CALL section_release(print_key)
292
293 CALL cp_print_key_section_create(print_key, __location__, "FORCES_SIGMA", &
294 description="Controls the printing of the STD per atom of the NNP forces.", &
295 print_level=medium_print_level, common_iter_levels=1)
296 CALL section_add_subsection(section, print_key)
297 CALL section_release(print_key)
298
299 CALL cp_print_key_section_create(print_key, __location__, "EXTRAPOLATION", &
300 description="If activated, output structures with extrapolation "// &
301 "warning in xyz-format", &
302 print_level=medium_print_level, common_iter_levels=1)
303 CALL section_add_subsection(section, print_key)
304 CALL section_release(print_key)
305
306 CALL cp_print_key_section_create(print_key, __location__, "SUM_FORCE", &
307 description="If activated, output summed force over specified atoms. "// &
308 "Used in Green-Kubo relation for friction at liquid-solid interfaces.", &
309 print_level=medium_print_level, common_iter_levels=1)
310
311 CALL keyword_create(keyword, __location__, name="ATOM_LIST", &
312 description="List of atoms over which to calculate summed force", &
313 usage="ATOM_LISTS {O} {H} .. {X}", repeats=.false., &
314 n_var=-1, type_of_var=char_t)
315 CALL section_add_keyword(print_key, keyword)
316 CALL keyword_release(keyword)
317
318 CALL section_add_subsection(section, print_key)
319 CALL section_release(print_key)
320
321 END SUBROUTINE create_nnp_print_section
322
323! **************************************************************************************************
324!> \brief Creates the print section for the nnp bias subsubsection
325!> \param section the section to create
326!> \date 2020-10-10
327!> \author Christoph Schran (christoph.schran@rub.de)
328! **************************************************************************************************
329 SUBROUTINE create_nnp_bias_print_section(section)
330 TYPE(section_type), POINTER :: section
331
332 TYPE(section_type), POINTER :: print_key
333
334 cpassert(.NOT. ASSOCIATED(section))
335 CALL section_create(section, __location__, name="PRINT", &
336 description="Section of possible print options in NNP code.", &
337 n_keywords=0, n_subsections=3, repeats=.false.)
338
339 NULLIFY (print_key)
340
341 CALL cp_print_key_section_create(print_key, __location__, "BIAS_ENERGY", &
342 description="Controls the printing of the BIAS energy.", &
343 print_level=medium_print_level, common_iter_levels=1)
344 CALL section_add_subsection(section, print_key)
345 CALL section_release(print_key)
346
347 CALL cp_print_key_section_create(print_key, __location__, "BIAS_FORCES", &
348 description="Controls the printing of the BIAS forces.", &
349 print_level=medium_print_level, common_iter_levels=1)
350 CALL section_add_subsection(section, print_key)
351 CALL section_release(print_key)
352
353 END SUBROUTINE create_nnp_bias_print_section
354
355END MODULE input_cp2k_nnp
string_utilities::s2a
Definition string_utilities.F:49
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::schran2020b
integer, save, public schran2020b
Definition bibliography.F:36
bibliography::schran2020a
integer, save, public schran2020a
Definition bibliography.F:36
bibliography::behler2011
integer, save, public behler2011
Definition bibliography.F:36
bibliography::behler2007
integer, save, public behler2007
Definition bibliography.F:36
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str, do_backup)
creates a print_key section
Definition cp_output_handling.F:146
cp_output_handling::medium_print_level
integer, parameter, public medium_print_level
Definition cp_output_handling.F:77
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_to_cp2k
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Definition cp_units.F:1282
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::nnp_gpu_prec_mixed
integer, parameter, public nnp_gpu_prec_mixed
Definition input_constants.F:72
input_constants::nnp_use_gpu_off
integer, parameter, public nnp_use_gpu_off
Definition input_constants.F:65
input_constants::nnp_use_gpu_on
integer, parameter, public nnp_use_gpu_on
Definition input_constants.F:65
input_constants::nnp_use_gpu_auto
integer, parameter, public nnp_use_gpu_auto
Definition input_constants.F:65
input_constants::nnp_gpu_prec_double
integer, parameter, public nnp_gpu_prec_double
Definition input_constants.F:72
input_cp2k_nnp
Creates the NNP section of the input.
Definition input_cp2k_nnp.F:14
input_cp2k_nnp::create_nnp_section
subroutine, public create_nnp_section(section)
Create the input section for NNP.
Definition input_cp2k_nnp.F:60
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition input_keyword_types.F:448
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:156
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:514
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:570
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition input_val_types.F:41
input_val_types::char_t
integer, parameter, public char_t
Definition input_val_types.F:41
input_val_types::integer_t
integer, parameter, public integer_t
Definition input_val_types.F:41
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:89
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102