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 some minimal info about CP2K, including its version and license
10 : !> \par History
11 : !> - created (2007-09, Joost VandeVondele)
12 : !> - moved into this module information related to runtime:pid, user_name,
13 : !> host_name, cwd, datx (2009-06, Teodoro Laino)
14 : !> \author Joost VandeVondele
15 : ! **************************************************************************************************
16 : MODULE cp2k_info
17 :
18 : USE iso_fortran_env, ONLY: compiler_options
19 : USE kinds, ONLY: default_path_length,&
20 : default_string_length
21 : USE machine, ONLY: m_datum,&
22 : m_getcwd,&
23 : m_getlog,&
24 : m_getpid,&
25 : m_hostnm
26 : USE string_utilities, ONLY: integer_to_string
27 :
28 : IMPLICIT NONE
29 : PRIVATE
30 :
31 : PUBLIC :: cp2k_version, cp2k_year, cp2k_home, cp2k_flags
32 : PUBLIC :: compile_arch, compile_date, compile_host, compile_revision
33 : PUBLIC :: print_cp2k_license, get_runtime_info, write_restart_header
34 :
35 : #if defined(__COMPILE_REVISION)
36 : CHARACTER(LEN=*), PARAMETER :: compile_revision = __COMPILE_REVISION
37 : #else
38 : CHARACTER(LEN=*), PARAMETER :: compile_revision = "unknown"
39 : #endif
40 :
41 : !!! Keep version in sync with CMakeLists.txt !!!
42 : CHARACTER(LEN=*), PARAMETER :: cp2k_version = "CP2K version 2025.2 (Development Version)"
43 : CHARACTER(LEN=*), PARAMETER :: cp2k_year = "2025"
44 : CHARACTER(LEN=*), PARAMETER :: cp2k_home = "https://www.cp2k.org/"
45 :
46 : ! compile time information
47 : #if defined(__COMPILE_ARCH)
48 : CHARACTER(LEN=*), PARAMETER :: compile_arch = __COMPILE_ARCH
49 : #else
50 : CHARACTER(LEN=*), PARAMETER :: compile_arch = "unknown: -D__COMPILE_ARCH=?"
51 : #endif
52 :
53 : #if defined(__COMPILE_DATE)
54 : CHARACTER(LEN=*), PARAMETER :: compile_date = __COMPILE_DATE
55 : #else
56 : CHARACTER(LEN=*), PARAMETER :: compile_date = "unknown: -D__COMPILE_DATE=?"
57 : #endif
58 :
59 : #if defined(__COMPILE_HOST)
60 : CHARACTER(LEN=*), PARAMETER :: compile_host = __COMPILE_HOST
61 : #else
62 : CHARACTER(LEN=*), PARAMETER :: compile_host = "unknown: -D__COMPILE_HOST=?"
63 : #endif
64 :
65 : ! Local runtime informations
66 : CHARACTER(LEN=26), PUBLIC :: r_datx
67 : CHARACTER(LEN=default_path_length), PUBLIC :: r_cwd
68 : CHARACTER(LEN=default_string_length), PUBLIC :: r_host_name, r_user_name
69 : INTEGER, PUBLIC :: r_pid
70 :
71 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp2k_info'
72 : CONTAINS
73 :
74 : ! **************************************************************************************************
75 : !> \brief list all compile time options that influence the capabilities of cp2k.
76 : !> All new flags should be added here (and be unique grep-able)
77 : !> \return ...
78 : ! **************************************************************************************************
79 5022 : FUNCTION cp2k_flags() RESULT(flags)
80 : CHARACTER(len=10*default_string_length) :: flags
81 :
82 : CHARACTER(len=default_string_length) :: tmp_str
83 :
84 5022 : flags = "cp2kflags:"
85 :
86 : ! Ensure that tmp_str is used to silence compiler warnings
87 5022 : tmp_str = ""
88 5022 : flags = TRIM(flags)//TRIM(tmp_str)
89 :
90 : IF (INDEX(COMPILER_OPTIONS(), "-fsanitize=leak") > 0) THEN
91 : flags = TRIM(flags)//" lsan"
92 : END IF
93 :
94 5022 : !$ flags = TRIM(flags)//" omp"
95 : #if defined(__LIBINT)
96 5022 : flags = TRIM(flags)//" libint"
97 : #endif
98 : #if defined(__FFTW3)
99 5022 : flags = TRIM(flags)//" fftw3"
100 : #endif
101 : #if defined(__LIBXC)
102 5022 : flags = TRIM(flags)//" libxc"
103 : #endif
104 : #if defined(__LIBGRPP)
105 5022 : flags = TRIM(flags)//" libgrpp"
106 : #endif
107 : #if defined(__PEXSI)
108 : flags = TRIM(flags)//" pexsi"
109 : #endif
110 : #if defined(__ELPA)
111 5022 : flags = TRIM(flags)//" elpa"
112 : #endif
113 : #if defined(__ELPA_NVIDIA_GPU)
114 : flags = TRIM(flags)//" elpa_nvidia_gpu"
115 : #endif
116 : #if defined(__ELPA_AMD_GPU)
117 : flags = TRIM(flags)//" elpa_amd_gpu"
118 : #endif
119 : #if defined(__ELPA_INTEL_GPU)
120 : flags = TRIM(flags)//" elpa_intel_gpu"
121 : #endif
122 : #if defined(__parallel)
123 5022 : flags = TRIM(flags)//" parallel scalapack"
124 : #endif
125 : #if defined(__MPI_F08)
126 5022 : flags = TRIM(flags)//" mpi_f08"
127 : #endif
128 : #if defined(__COSMA)
129 5022 : flags = TRIM(flags)//" cosma"
130 : #endif
131 :
132 : #if defined(__QUIP)
133 : flags = TRIM(flags)//" quip"
134 : #endif
135 :
136 : #if defined(__HAS_PATCHED_CUFFT_70)
137 : flags = TRIM(flags)//" patched_cufft_70"
138 : #endif
139 :
140 : #if defined(__ACE)
141 5022 : flags = TRIM(flags)//" ace"
142 : #endif
143 :
144 : #if defined(__DEEPMD)
145 5022 : flags = TRIM(flags)//" deepmd"
146 : #endif
147 :
148 : #if defined(__PW_FPGA)
149 : flags = TRIM(flags)//" pw_fpga"
150 : #endif
151 :
152 : #if defined(__PW_FPGA_SP)
153 : flags = TRIM(flags)//" pw_fpga_sp"
154 : #endif
155 :
156 : #if defined(__LIBXSMM)
157 5022 : flags = TRIM(flags)//" xsmm"
158 : #endif
159 :
160 : #if defined(__CRAY_PM_ACCEL_ENERGY)
161 : flags = TRIM(flags)//" cray_pm_accel_energy"
162 : #endif
163 : #if defined(__CRAY_PM_ENERGY)
164 : flags = TRIM(flags)//" cray_pm_energy"
165 : #endif
166 : #if defined(__CRAY_PM_FAKE_ENERGY)
167 : flags = TRIM(flags)//" cray_pm_fake_energy"
168 : #endif
169 : #if defined(__DBCSR_ACC)
170 : flags = TRIM(flags)//" dbcsr_acc"
171 : #endif
172 : #if defined(__MAX_CONTR)
173 : CALL integer_to_string(__MAX_CONTR, tmp_str)
174 : flags = TRIM(flags)//" max_contr="//TRIM(tmp_str)
175 : #endif
176 : #if defined(__NO_SOCKETS)
177 : flags = TRIM(flags)//" no_sockets"
178 : #endif
179 : #if defined(__NO_MPI_THREAD_SUPPORT_CHECK)
180 : flags = TRIM(flags)//" no_mpi_thread_support_check"
181 : #endif
182 : #if defined(__NO_STATM_ACCESS)
183 : flags = TRIM(flags)//" no_statm_access"
184 : #endif
185 : #if defined(__MINGW)
186 : flags = TRIM(flags)//" mingw"
187 : #endif
188 : #if defined(__PW_CUDA_NO_HOSTALLOC)
189 : flags = TRIM(flags)//" pw_cuda_no_hostalloc"
190 : #endif
191 : #if defined(__STATM_RESIDENT)
192 : flags = TRIM(flags)//" statm_resident"
193 : #endif
194 : #if defined(__STATM_TOTAL)
195 : flags = TRIM(flags)//" statm_total"
196 : #endif
197 : #if defined(__PLUMED2)
198 5022 : flags = TRIM(flags)//" plumed2"
199 : #endif
200 : #if defined(__HAS_IEEE_EXCEPTIONS)
201 : flags = TRIM(flags)//" has_ieee_exceptions"
202 : #endif
203 : #if defined(__NO_ABORT)
204 5022 : flags = TRIM(flags)//" no_abort"
205 : #endif
206 : #if defined(__SPGLIB)
207 5022 : flags = TRIM(flags)//" spglib"
208 : #endif
209 : #if defined(__ACCELERATE)
210 : flags = TRIM(flags)//" accelerate"
211 : #endif
212 : #if defined(__MKL)
213 : flags = TRIM(flags)//" mkl"
214 : #endif
215 : #if defined(__DFTD4)
216 5022 : flags = TRIM(flags)//" libdftd4"
217 : #endif
218 : #if defined(__TBLITE)
219 5022 : flags = TRIM(flags)//" mctc-lib"
220 5022 : flags = TRIM(flags)//" tblite"
221 : #endif
222 : #if defined(__SIRIUS)
223 5022 : flags = TRIM(flags)//" sirius"
224 : #endif
225 : #if defined(__SIRIUS_NLCG)
226 : flags = TRIM(flags)//" sirius_nlcg"
227 : #endif
228 : #if defined(__SIRIUS_DFTD4)
229 : flags = TRIM(flags)//" sirius_dftd4"
230 : #endif
231 : #if defined(__SIRIUS_VCSQNM)
232 : flags = TRIM(flags)//" sirius_vcsqnm"
233 : #endif
234 : #if defined(__CHECK_DIAG)
235 : flags = TRIM(flags)//" check_diag"
236 : #endif
237 : #if defined(__LIBVORI)
238 5022 : flags = TRIM(flags)//" libvori"
239 5022 : flags = TRIM(flags)//" libbqb"
240 : #endif
241 : #if defined(__LIBMAXWELL)
242 : flags = TRIM(flags)//" libmaxwell"
243 : #endif
244 : #if defined(__LIBTORCH)
245 5022 : flags = TRIM(flags)//" libtorch"
246 : #endif
247 : #if defined(__OFFLOAD_CUDA)
248 : flags = TRIM(flags)//" offload_cuda"
249 : #endif
250 : #if defined(__OFFLOAD_HIP)
251 : flags = TRIM(flags)//" offload_hip"
252 : #endif
253 : #if defined(__OFFLOAD_OPENCL)
254 : flags = TRIM(flags)//" offload_opencl"
255 : #endif
256 : #if defined(__NO_OFFLOAD_GRID)
257 : flags = TRIM(flags)//" no_offload_grid"
258 : #endif
259 : #if defined(__NO_OFFLOAD_DBM)
260 : flags = TRIM(flags)//" no_offload_dbm"
261 : #endif
262 : #if defined(__NO_OFFLOAD_PW)
263 : flags = TRIM(flags)//" no_offload_pw"
264 : #endif
265 : #if defined(__OFFLOAD_PROFILING)
266 : flags = TRIM(flags)//" offload_profiling"
267 : #endif
268 :
269 : #if defined(__SPLA) && defined(__OFFLOAD_GEMM)
270 : flags = TRIM(flags)//" spla_gemm_offloading"
271 : #endif
272 :
273 : #if defined(__CUSOLVERMP)
274 : flags = TRIM(flags)//" cusolvermp"
275 : #endif
276 :
277 : #if defined(__DLAF)
278 : flags = TRIM(flags)//" dlaf"
279 : #endif
280 :
281 : #if defined(__LIBVDWXC)
282 5022 : flags = TRIM(flags)//" libvdwxc"
283 : #endif
284 :
285 : #if defined(__HDF5)
286 5022 : flags = TRIM(flags)//" hdf5"
287 : #endif
288 :
289 : #if defined(__TREXIO)
290 5022 : flags = TRIM(flags)//" trexio"
291 : #endif
292 :
293 : #if defined(__OFFLOAD_UNIFIED_MEMORY)
294 : flags = TRIM(flags)//" offload_unified_memory"
295 : #endif
296 :
297 : #if defined(__SMEAGOL)
298 5022 : flags = TRIM(flags)//" libsmeagol"
299 : #endif
300 :
301 : #if defined(__GREENX)
302 5022 : flags = TRIM(flags)//" greenx"
303 : #endif
304 :
305 5022 : END FUNCTION cp2k_flags
306 :
307 : ! **************************************************************************************************
308 : !> \brief ...
309 : !> \param iunit ...
310 : ! **************************************************************************************************
311 0 : SUBROUTINE print_cp2k_license(iunit)
312 :
313 : INTEGER :: iunit
314 :
315 : WRITE (UNIT=iunit, FMT="(T2,A)") &
316 0 : "******************************************************************************", &
317 0 : "* *", &
318 0 : "* CP2K: A general program to perform molecular dynamics simulations *", &
319 0 : "* Copyright (C) 2000-2025 CP2K developer group <https://www.cp2k.org/> *", &
320 0 : "* *", &
321 0 : "* This program is free software: you can redistribute it and/or modify *", &
322 0 : "* it under the terms of the GNU General Public License as published by *", &
323 0 : "* the Free Software Foundation, either version 2 of the License, or *", &
324 0 : "* (at your option) any later version. *", &
325 0 : "* *", &
326 0 : "* This program is distributed in the hope that it will be useful, *", &
327 0 : "* but WITHOUT ANY WARRANTY; without even the implied warranty of *", &
328 0 : "* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *", &
329 0 : "* GNU General Public License for more details. *", &
330 0 : "* *", &
331 0 : "* You should have received a copy of the GNU General Public License *", &
332 0 : "* along with this program. If not, see <https://www.gnu.org/licenses/>. *", &
333 0 : "* *", &
334 0 : "******************************************************************************"
335 :
336 0 : END SUBROUTINE print_cp2k_license
337 :
338 : ! **************************************************************************************************
339 : !> \brief ...
340 : ! **************************************************************************************************
341 14293 : SUBROUTINE get_runtime_info()
342 :
343 14293 : r_datx = ""
344 14293 : r_cwd = ""
345 14293 : r_host_name = ""
346 14293 : r_user_name = ""
347 : r_pid = -1
348 :
349 14293 : CALL m_getpid(r_pid)
350 14293 : CALL m_getlog(r_user_name)
351 14293 : CALL m_hostnm(r_host_name)
352 14293 : CALL m_datum(r_datx)
353 14293 : CALL m_getcwd(r_cwd)
354 :
355 14293 : END SUBROUTINE
356 :
357 : ! **************************************************************************************************
358 : !> \brief Writes the header for the restart file
359 : !> \param iunit ...
360 : !> \par History
361 : !> 01.2008 [created] - Split from write_restart
362 : !> \author Teodoro Laino - University of Zurich - 01.2008
363 : ! **************************************************************************************************
364 8391 : SUBROUTINE write_restart_header(iunit)
365 : INTEGER, INTENT(IN) :: iunit
366 :
367 : CHARACTER(LEN=256) :: cwd, datx
368 :
369 8391 : CALL m_datum(datx)
370 8391 : CALL m_getcwd(cwd)
371 :
372 8391 : WRITE (UNIT=iunit, FMT="(T2,A)") "# Version information for this restart file "
373 8391 : WRITE (UNIT=iunit, FMT="(T2,A)") "# current date "//TRIM(datx)
374 8391 : WRITE (UNIT=iunit, FMT="(T2,A)") "# current working dir "//TRIM(cwd)
375 :
376 : WRITE (UNIT=iunit, FMT="(T2,A,T31,A50)") &
377 8391 : "# Program compiled at", &
378 16782 : ADJUSTR(compile_date(1:MIN(50, LEN(compile_date))))
379 : WRITE (UNIT=iunit, FMT="(T2,A,T31,A50)") &
380 8391 : "# Program compiled on", &
381 16782 : ADJUSTR(compile_host(1:MIN(50, LEN(compile_host))))
382 : WRITE (UNIT=iunit, FMT="(T2,A,T31,A50)") &
383 8391 : "# Program compiled for", &
384 16782 : ADJUSTR(compile_arch(1:MIN(50, LEN(compile_arch))))
385 : WRITE (UNIT=iunit, FMT="(T2,A,T31,A50)") &
386 8391 : "# Source code revision number", &
387 16782 : ADJUSTR(compile_revision)
388 :
389 8391 : END SUBROUTINE write_restart_header
390 :
391 : END MODULE cp2k_info
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