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cp2k_info.F
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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! **************************************************************************************************
16MODULE 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'
72CONTAINS
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 FUNCTION cp2k_flags() RESULT(flags)
80 CHARACTER(len=10*default_string_length) :: flags
81
82 CHARACTER(len=default_string_length) :: tmp_str
83
84 flags = "cp2kflags:"
85
86 ! Ensure that tmp_str is used to silence compiler warnings
87 tmp_str = ""
88 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!$ flags = TRIM(flags)//" omp"
95#if defined(__LIBINT)
96 flags = trim(flags)//" libint"
97#endif
98#if defined(__FFTW3)
99 flags = trim(flags)//" fftw3"
100#endif
101#if defined(__FFTW3_MKL)
102 flags = trim(flags)//" fftw3_mkl"
103#endif
104#if defined(__LIBXC)
105 flags = trim(flags)//" libxc"
106#endif
107#if defined(__LIBGRPP)
108 flags = trim(flags)//" libgrpp"
109#endif
110#if defined(__LIBPEXSI)
111 flags = trim(flags)//" pexsi"
112#endif
113#if defined(__ELPA)
114 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 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 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(__DEEPMD)
144 flags = trim(flags)//" deepmd"
145#endif
146
147#if defined(__PW_FPGA)
148 flags = trim(flags)//" pw_fpga"
149#endif
150
151#if defined(__PW_FPGA_SP)
152 flags = trim(flags)//" pw_fpga_sp"
153#endif
154
155#if defined(__LIBXSMM)
156 flags = trim(flags)//" xsmm"
157#endif
158
159#if defined(__CRAY_PM_ACCEL_ENERGY)
160 flags = trim(flags)//" cray_pm_accel_energy"
161#endif
162#if defined(__CRAY_PM_ENERGY)
163 flags = trim(flags)//" cray_pm_energy"
164#endif
165#if defined(__CRAY_PM_FAKE_ENERGY)
166 flags = trim(flags)//" cray_pm_fake_energy"
167#endif
168#if defined(__DBCSR_ACC)
169 flags = trim(flags)//" dbcsr_acc"
170#endif
171#if defined(__MAX_CONTR)
172 CALL integer_to_string(__max_contr, tmp_str)
173 flags = trim(flags)//" max_contr="//trim(tmp_str)
174#endif
175#if defined(__NO_SOCKETS)
176 flags = trim(flags)//" no_sockets"
177#endif
178#if defined(__NO_MPI_THREAD_SUPPORT_CHECK)
179 flags = trim(flags)//" no_mpi_thread_support_check"
180#endif
181#if defined(__NO_STATM_ACCESS)
182 flags = trim(flags)//" no_statm_access"
183#endif
184#if defined(__MINGW)
185 flags = trim(flags)//" mingw"
186#endif
187#if defined(__PW_CUDA_NO_HOSTALLOC)
188 flags = trim(flags)//" pw_cuda_no_hostalloc"
189#endif
190#if defined(__STATM_RESIDENT)
191 flags = trim(flags)//" statm_resident"
192#endif
193#if defined(__STATM_TOTAL)
194 flags = trim(flags)//" statm_total"
195#endif
196#if defined(__PLUMED2)
197 flags = trim(flags)//" plumed2"
198#endif
199#if defined(__HAS_IEEE_EXCEPTIONS)
200 flags = trim(flags)//" has_ieee_exceptions"
201#endif
202#if defined(__NO_ABORT)
203 flags = trim(flags)//" no_abort"
204#endif
205#if defined(__SPGLIB)
206 flags = trim(flags)//" spglib"
207#endif
208#if defined(__ACCELERATE)
209 flags = trim(flags)//" accelerate"
210#endif
211#if defined(__MKL)
212 flags = trim(flags)//" mkl"
213#endif
214#if defined(__DFTD4)
215 flags = trim(flags)//" libdftd4"
216#endif
217#if defined(__SIRIUS)
218 flags = trim(flags)//" sirius"
219#endif
220#if defined(__CHECK_DIAG)
221 flags = trim(flags)//" check_diag"
222#endif
223#if defined(__LIBVORI)
224 flags = trim(flags)//" libvori"
225 flags = trim(flags)//" libbqb"
226#endif
227#if defined(__LIBMAXWELL)
228 flags = trim(flags)//" libmaxwell"
229#endif
230#if defined(__LIBTORCH)
231 flags = trim(flags)//" libtorch"
232#endif
233#if defined(__OFFLOAD_CUDA)
234 flags = trim(flags)//" offload_cuda"
235#endif
236#if defined(__OFFLOAD_HIP)
237 flags = trim(flags)//" offload_hip"
238#endif
239#if defined(__OFFLOAD_OPENCL)
240 flags = trim(flags)//" offload_opencl"
241#endif
242#if defined(__NO_OFFLOAD_GRID)
243 flags = trim(flags)//" no_offload_grid"
244#endif
245#if defined(__NO_OFFLOAD_DBM)
246 flags = trim(flags)//" no_offload_dbm"
247#endif
248#if defined(__NO_OFFLOAD_PW)
249 flags = trim(flags)//" no_offload_pw"
250#endif
251#if defined(__OFFLOAD_PROFILING)
252 flags = trim(flags)//" offload_profiling"
253#endif
254
255#if defined(__SPLA) && defined(__OFFLOAD_GEMM)
256 flags = trim(flags)//" spla_gemm_offloading"
257#endif
258
259#if defined(__CUSOLVERMP)
260 flags = trim(flags)//" cusolvermp"
261#endif
262
263#if defined(__DLAF)
264 flags = trim(flags)//" dlaf"
265#endif
266
267#if defined(__LIBVDWXC)
268 flags = trim(flags)//" libvdwxc"
269#endif
270
271#if defined(__HDF5)
272 flags = trim(flags)//" hdf5"
273#endif
274
275#if defined(__TREXIO)
276 flags = trim(flags)//" trexio"
277#endif
278
279#if defined(__OFFLOAD_UNIFIED_MEMORY)
280 flags = trim(flags)//" offload_unified_memory"
281#endif
282
283#if defined(__SMEAGOL)
284 flags = trim(flags)//" libsmeagol"
285#endif
286
287#if defined(__GREENX)
288 flags = trim(flags)//" greenx"
289#endif
290
291 END FUNCTION cp2k_flags
292
293! **************************************************************************************************
294!> \brief ...
295!> \param iunit ...
296! **************************************************************************************************
297 SUBROUTINE print_cp2k_license(iunit)
298
299 INTEGER :: iunit
300
301 WRITE (unit=iunit, fmt="(T2,A)") &
302 "******************************************************************************", &
303 "* *", &
304 "* CP2K: A general program to perform molecular dynamics simulations *", &
305 "* Copyright (C) 2000-2025 CP2K developer group <https://www.cp2k.org/> *", &
306 "* *", &
307 "* This program is free software: you can redistribute it and/or modify *", &
308 "* it under the terms of the GNU General Public License as published by *", &
309 "* the Free Software Foundation, either version 2 of the License, or *", &
310 "* (at your option) any later version. *", &
311 "* *", &
312 "* This program is distributed in the hope that it will be useful, *", &
313 "* but WITHOUT ANY WARRANTY; without even the implied warranty of *", &
314 "* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *", &
315 "* GNU General Public License for more details. *", &
316 "* *", &
317 "* You should have received a copy of the GNU General Public License *", &
318 "* along with this program. If not, see <https://www.gnu.org/licenses/>. *", &
319 "* *", &
320 "******************************************************************************"
321
322 END SUBROUTINE print_cp2k_license
323
324! **************************************************************************************************
325!> \brief ...
326! **************************************************************************************************
327 SUBROUTINE get_runtime_info()
328
329 r_datx = ""
330 r_cwd = ""
331 r_host_name = ""
332 r_user_name = ""
333 r_pid = -1
334
335 CALL m_getpid(r_pid)
336 CALL m_getlog(r_user_name)
337 CALL m_hostnm(r_host_name)
338 CALL m_datum(r_datx)
339 CALL m_getcwd(r_cwd)
340
341 END SUBROUTINE
342
343! **************************************************************************************************
344!> \brief Writes the header for the restart file
345!> \param iunit ...
346!> \par History
347!> 01.2008 [created] - Split from write_restart
348!> \author Teodoro Laino - University of Zurich - 01.2008
349! **************************************************************************************************
350 SUBROUTINE write_restart_header(iunit)
351 INTEGER, INTENT(IN) :: iunit
352
353 CHARACTER(LEN=256) :: cwd, datx
354
355 CALL m_datum(datx)
356 CALL m_getcwd(cwd)
357
358 WRITE (unit=iunit, fmt="(T2,A)") "# Version information for this restart file "
359 WRITE (unit=iunit, fmt="(T2,A)") "# current date "//trim(datx)
360 WRITE (unit=iunit, fmt="(T2,A)") "# current working dir "//trim(cwd)
361
362 WRITE (unit=iunit, fmt="(T2,A,T31,A50)") &
363 "# Program compiled at", &
364 adjustr(compile_date(1:min(50, len(compile_date))))
365 WRITE (unit=iunit, fmt="(T2,A,T31,A50)") &
366 "# Program compiled on", &
367 adjustr(compile_host(1:min(50, len(compile_host))))
368 WRITE (unit=iunit, fmt="(T2,A,T31,A50)") &
369 "# Program compiled for", &
370 adjustr(compile_arch(1:min(50, len(compile_arch))))
371 WRITE (unit=iunit, fmt="(T2,A,T31,A50)") &
372 "# Source code revision number", &
373 adjustr(compile_revision)
374
375 END SUBROUTINE write_restart_header
376
377END MODULE cp2k_info
cp2k_info
some minimal info about CP2K, including its version and license
Definition cp2k_info.F:16
cp2k_info::r_host_name
character(len=default_string_length), public r_host_name
Definition cp2k_info.F:68
cp2k_info::cp2k_home
character(len= *), parameter, public cp2k_home
Definition cp2k_info.F:44
cp2k_info::compile_host
character(len= *), parameter, public compile_host
Definition cp2k_info.F:62
cp2k_info::compile_arch
character(len= *), parameter, public compile_arch
Definition cp2k_info.F:50
cp2k_info::r_pid
integer, public r_pid
Definition cp2k_info.F:69
cp2k_info::print_cp2k_license
subroutine, public print_cp2k_license(iunit)
...
Definition cp2k_info.F:298
cp2k_info::write_restart_header
subroutine, public write_restart_header(iunit)
Writes the header for the restart file.
Definition cp2k_info.F:351
cp2k_info::compile_revision
character(len= *), parameter, public compile_revision
Definition cp2k_info.F:38
cp2k_info::compile_date
character(len= *), parameter, public compile_date
Definition cp2k_info.F:56
cp2k_info::cp2k_year
character(len= *), parameter, public cp2k_year
Definition cp2k_info.F:43
cp2k_info::cp2k_flags
character(len=10 *default_string_length) function, public cp2k_flags()
list all compile time options that influence the capabilities of cp2k. All new flags should be added ...
Definition cp2k_info.F:80
cp2k_info::cp2k_version
character(len= *), parameter, public cp2k_version
Definition cp2k_info.F:42
cp2k_info::r_cwd
character(len=default_path_length), public r_cwd
Definition cp2k_info.F:67
cp2k_info::get_runtime_info
subroutine, public get_runtime_info()
...
Definition cp2k_info.F:328
cp2k_info::r_user_name
character(len=default_string_length), public r_user_name
Definition cp2k_info.F:68
cp2k_info::r_datx
character(len=26), public r_datx
Definition cp2k_info.F:66
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_getpid
subroutine, public m_getpid(pid)
...
Definition machine.F:661
machine::m_datum
subroutine, public m_datum(cal_date)
returns a datum in human readable format using a standard Fortran routine
Definition machine.F:378
machine::m_getcwd
subroutine, public m_getcwd(curdir)
...
Definition machine.F:613
machine::m_getlog
subroutine, public m_getlog(user)
...
Definition machine.F:738
machine::m_hostnm
subroutine, public m_hostnm(hname)
...
Definition machine.F:580
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::integer_to_string
subroutine, public integer_to_string(inumber, string)
Converts an integer number to a string. The WRITE statement will return an error message,...
Definition string_utilities.F:3239