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 2025.1 (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 4982 : FUNCTION cp2k_flags() RESULT(flags)
80 : CHARACTER(len=10*default_string_length) :: flags
81 :
82 : CHARACTER(len=default_string_length) :: tmp_str
83 :
84 4982 : flags = "cp2kflags:"
85 :
86 : ! Ensure that tmp_str is used to silence compiler warnings
87 4982 : tmp_str = ""
88 4982 : 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 4982 : !$ flags = TRIM(flags)//" omp"
95 : #if defined(__LIBINT)
96 4982 : flags = TRIM(flags)//" libint"
97 : #endif
98 : #if defined(__FFTW3)
99 4982 : flags = TRIM(flags)//" fftw3"
100 : #endif
101 : #if defined(__FFTW3_MKL)
102 : flags = TRIM(flags)//" fftw3_mkl"
103 : #endif
104 : #if defined(__LIBXC)
105 4982 : flags = TRIM(flags)//" libxc"
106 : #endif
107 : #if defined(__LIBGRPP)
108 4982 : flags = TRIM(flags)//" libgrpp"
109 : #endif
110 : #if defined(__PEXSI)
111 : flags = TRIM(flags)//" pexsi"
112 : #endif
113 : #if defined(__ELPA)
114 4982 : flags = TRIM(flags)//" elpa"
115 : #endif
116 : #if defined(__ELPA_NVIDIA_GPU)
117 : flags = TRIM(flags)//" elpa_nvidia_gpu"
118 : #endif
119 : #if defined(__ELPA_AMD_GPU)
120 : flags = TRIM(flags)//" elpa_amd_gpu"
121 : #endif
122 : #if defined(__ELPA_INTEL_GPU)
123 : flags = TRIM(flags)//" elpa_intel_gpu"
124 : #endif
125 : #if defined(__parallel)
126 4982 : flags = TRIM(flags)//" parallel scalapack"
127 : #endif
128 : #if defined(__MPI_F08)
129 : flags = TRIM(flags)//" mpi_f08"
130 : #endif
131 : #if defined(__COSMA)
132 4982 : flags = TRIM(flags)//" cosma"
133 : #endif
134 :
135 : #if defined(__QUIP)
136 : flags = TRIM(flags)//" quip"
137 : #endif
138 :
139 : #if defined(__HAS_PATCHED_CUFFT_70)
140 : flags = TRIM(flags)//" patched_cufft_70"
141 : #endif
142 :
143 : #if defined(__ACE)
144 4982 : flags = TRIM(flags)//" ace"
145 : #endif
146 :
147 : #if defined(__DEEPMD)
148 4982 : flags = TRIM(flags)//" deepmd"
149 : #endif
150 :
151 : #if defined(__PW_FPGA)
152 : flags = TRIM(flags)//" pw_fpga"
153 : #endif
154 :
155 : #if defined(__PW_FPGA_SP)
156 : flags = TRIM(flags)//" pw_fpga_sp"
157 : #endif
158 :
159 : #if defined(__LIBXSMM)
160 4982 : flags = TRIM(flags)//" xsmm"
161 : #endif
162 :
163 : #if defined(__CRAY_PM_ACCEL_ENERGY)
164 : flags = TRIM(flags)//" cray_pm_accel_energy"
165 : #endif
166 : #if defined(__CRAY_PM_ENERGY)
167 : flags = TRIM(flags)//" cray_pm_energy"
168 : #endif
169 : #if defined(__CRAY_PM_FAKE_ENERGY)
170 : flags = TRIM(flags)//" cray_pm_fake_energy"
171 : #endif
172 : #if defined(__DBCSR_ACC)
173 : flags = TRIM(flags)//" dbcsr_acc"
174 : #endif
175 : #if defined(__MAX_CONTR)
176 : CALL integer_to_string(__MAX_CONTR, tmp_str)
177 : flags = TRIM(flags)//" max_contr="//TRIM(tmp_str)
178 : #endif
179 : #if defined(__NO_SOCKETS)
180 : flags = TRIM(flags)//" no_sockets"
181 : #endif
182 : #if defined(__NO_MPI_THREAD_SUPPORT_CHECK)
183 : flags = TRIM(flags)//" no_mpi_thread_support_check"
184 : #endif
185 : #if defined(__NO_STATM_ACCESS)
186 : flags = TRIM(flags)//" no_statm_access"
187 : #endif
188 : #if defined(__MINGW)
189 : flags = TRIM(flags)//" mingw"
190 : #endif
191 : #if defined(__PW_CUDA_NO_HOSTALLOC)
192 : flags = TRIM(flags)//" pw_cuda_no_hostalloc"
193 : #endif
194 : #if defined(__STATM_RESIDENT)
195 : flags = TRIM(flags)//" statm_resident"
196 : #endif
197 : #if defined(__STATM_TOTAL)
198 : flags = TRIM(flags)//" statm_total"
199 : #endif
200 : #if defined(__PLUMED2)
201 4982 : flags = TRIM(flags)//" plumed2"
202 : #endif
203 : #if defined(__HAS_IEEE_EXCEPTIONS)
204 : flags = TRIM(flags)//" has_ieee_exceptions"
205 : #endif
206 : #if defined(__NO_ABORT)
207 4982 : flags = TRIM(flags)//" no_abort"
208 : #endif
209 : #if defined(__SPGLIB)
210 4982 : flags = TRIM(flags)//" spglib"
211 : #endif
212 : #if defined(__ACCELERATE)
213 : flags = TRIM(flags)//" accelerate"
214 : #endif
215 : #if defined(__MKL)
216 : flags = TRIM(flags)//" mkl"
217 : #endif
218 : #if defined(__DFTD4)
219 4982 : flags = TRIM(flags)//" libdftd4"
220 : #endif
221 : #if defined(__TBLITE)
222 : flags = TRIM(flags)//" mctc-lib"
223 : flags = TRIM(flags)//" tblite"
224 : #endif
225 : #if defined(__SIRIUS)
226 4982 : flags = TRIM(flags)//" sirius"
227 : #endif
228 : #if defined(__CHECK_DIAG)
229 : flags = TRIM(flags)//" check_diag"
230 : #endif
231 : #if defined(__LIBVORI)
232 4982 : flags = TRIM(flags)//" libvori"
233 4982 : flags = TRIM(flags)//" libbqb"
234 : #endif
235 : #if defined(__LIBMAXWELL)
236 : flags = TRIM(flags)//" libmaxwell"
237 : #endif
238 : #if defined(__LIBTORCH)
239 4982 : flags = TRIM(flags)//" libtorch"
240 : #endif
241 : #if defined(__OFFLOAD_CUDA)
242 : flags = TRIM(flags)//" offload_cuda"
243 : #endif
244 : #if defined(__OFFLOAD_HIP)
245 : flags = TRIM(flags)//" offload_hip"
246 : #endif
247 : #if defined(__OFFLOAD_OPENCL)
248 : flags = TRIM(flags)//" offload_opencl"
249 : #endif
250 : #if defined(__NO_OFFLOAD_GRID)
251 : flags = TRIM(flags)//" no_offload_grid"
252 : #endif
253 : #if defined(__NO_OFFLOAD_DBM)
254 : flags = TRIM(flags)//" no_offload_dbm"
255 : #endif
256 : #if defined(__NO_OFFLOAD_PW)
257 : flags = TRIM(flags)//" no_offload_pw"
258 : #endif
259 : #if defined(__OFFLOAD_PROFILING)
260 : flags = TRIM(flags)//" offload_profiling"
261 : #endif
262 :
263 : #if defined(__SPLA) && defined(__OFFLOAD_GEMM)
264 : flags = TRIM(flags)//" spla_gemm_offloading"
265 : #endif
266 :
267 : #if defined(__CUSOLVERMP)
268 : flags = TRIM(flags)//" cusolvermp"
269 : #endif
270 :
271 : #if defined(__DLAF)
272 : flags = TRIM(flags)//" dlaf"
273 : #endif
274 :
275 : #if defined(__LIBVDWXC)
276 4982 : flags = TRIM(flags)//" libvdwxc"
277 : #endif
278 :
279 : #if defined(__HDF5)
280 4982 : flags = TRIM(flags)//" hdf5"
281 : #endif
282 :
283 : #if defined(__TREXIO)
284 4982 : flags = TRIM(flags)//" trexio"
285 : #endif
286 :
287 : #if defined(__OFFLOAD_UNIFIED_MEMORY)
288 : flags = TRIM(flags)//" offload_unified_memory"
289 : #endif
290 :
291 : #if defined(__SMEAGOL)
292 4982 : flags = TRIM(flags)//" libsmeagol"
293 : #endif
294 :
295 : #if defined(__GREENX)
296 4982 : flags = TRIM(flags)//" greenx"
297 : #endif
298 :
299 4982 : END FUNCTION cp2k_flags
300 :
301 : ! **************************************************************************************************
302 : !> \brief ...
303 : !> \param iunit ...
304 : ! **************************************************************************************************
305 0 : SUBROUTINE print_cp2k_license(iunit)
306 :
307 : INTEGER :: iunit
308 :
309 : WRITE (UNIT=iunit, FMT="(T2,A)") &
310 0 : "******************************************************************************", &
311 0 : "* *", &
312 0 : "* CP2K: A general program to perform molecular dynamics simulations *", &
313 0 : "* Copyright (C) 2000-2025 CP2K developer group <https://www.cp2k.org/> *", &
314 0 : "* *", &
315 0 : "* This program is free software: you can redistribute it and/or modify *", &
316 0 : "* it under the terms of the GNU General Public License as published by *", &
317 0 : "* the Free Software Foundation, either version 2 of the License, or *", &
318 0 : "* (at your option) any later version. *", &
319 0 : "* *", &
320 0 : "* This program is distributed in the hope that it will be useful, *", &
321 0 : "* but WITHOUT ANY WARRANTY; without even the implied warranty of *", &
322 0 : "* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *", &
323 0 : "* GNU General Public License for more details. *", &
324 0 : "* *", &
325 0 : "* You should have received a copy of the GNU General Public License *", &
326 0 : "* along with this program. If not, see <https://www.gnu.org/licenses/>. *", &
327 0 : "* *", &
328 0 : "******************************************************************************"
329 :
330 0 : END SUBROUTINE print_cp2k_license
331 :
332 : ! **************************************************************************************************
333 : !> \brief ...
334 : ! **************************************************************************************************
335 14173 : SUBROUTINE get_runtime_info()
336 :
337 14173 : r_datx = ""
338 14173 : r_cwd = ""
339 14173 : r_host_name = ""
340 14173 : r_user_name = ""
341 : r_pid = -1
342 :
343 14173 : CALL m_getpid(r_pid)
344 14173 : CALL m_getlog(r_user_name)
345 14173 : CALL m_hostnm(r_host_name)
346 14173 : CALL m_datum(r_datx)
347 14173 : CALL m_getcwd(r_cwd)
348 :
349 14173 : END SUBROUTINE
350 :
351 : ! **************************************************************************************************
352 : !> \brief Writes the header for the restart file
353 : !> \param iunit ...
354 : !> \par History
355 : !> 01.2008 [created] - Split from write_restart
356 : !> \author Teodoro Laino - University of Zurich - 01.2008
357 : ! **************************************************************************************************
358 8345 : SUBROUTINE write_restart_header(iunit)
359 : INTEGER, INTENT(IN) :: iunit
360 :
361 : CHARACTER(LEN=256) :: cwd, datx
362 :
363 8345 : CALL m_datum(datx)
364 8345 : CALL m_getcwd(cwd)
365 :
366 8345 : WRITE (UNIT=iunit, FMT="(T2,A)") "# Version information for this restart file "
367 8345 : WRITE (UNIT=iunit, FMT="(T2,A)") "# current date "//TRIM(datx)
368 8345 : WRITE (UNIT=iunit, FMT="(T2,A)") "# current working dir "//TRIM(cwd)
369 :
370 : WRITE (UNIT=iunit, FMT="(T2,A,T31,A50)") &
371 8345 : "# Program compiled at", &
372 16690 : ADJUSTR(compile_date(1:MIN(50, LEN(compile_date))))
373 : WRITE (UNIT=iunit, FMT="(T2,A,T31,A50)") &
374 8345 : "# Program compiled on", &
375 16690 : ADJUSTR(compile_host(1:MIN(50, LEN(compile_host))))
376 : WRITE (UNIT=iunit, FMT="(T2,A,T31,A50)") &
377 8345 : "# Program compiled for", &
378 16690 : ADJUSTR(compile_arch(1:MIN(50, LEN(compile_arch))))
379 : WRITE (UNIT=iunit, FMT="(T2,A,T31,A50)") &
380 8345 : "# Source code revision number", &
381 16690 : ADJUSTR(compile_revision)
382 :
383 8345 : END SUBROUTINE write_restart_header
384 :
385 : END MODULE cp2k_info
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