(git:d02dd26)
Loading...
Searching...
No Matches
cp2k_info.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#ifdef __GAUXC
9#include "gauxc/gauxc_config.f"
10#endif
11
12#include "cp2k_build_info.h"
13
14! **************************************************************************************************
15!> \brief some minimal info about CP2K, including its version and license
16!> \par History
17!> - created (2007-09, Joost VandeVondele)
18!> - moved into this module information related to runtime:pid, user_name,
19!> host_name, cwd, timestamp (2009-06, Teodoro Laino, 2025-08 MK)
20!> \author Joost VandeVondele
21! **************************************************************************************************
22MODULE cp2k_info
23
24 USE iso_fortran_env, ONLY: compiler_options
25 USE kinds, ONLY: default_path_length,&
26 default_string_length
27 USE machine, ONLY: m_getcwd,&
28 m_getlog,&
29 m_getpid,&
30 m_hostnm,&
31 m_timestamp,&
32 timestamp_length
33 USE string_utilities, ONLY: integer_to_string
34
35 IMPLICIT NONE
36 PRIVATE
37
38 PUBLIC :: cp2k_version, cp2k_year, cp2k_home, cp2k_flags
39 PUBLIC :: compile_arch, compile_date, compile_host, compile_revision
40 PUBLIC :: print_cp2k_license, get_runtime_info, write_restart_header
41
42#if defined(__COMPILE_REVISION)
43 CHARACTER(LEN=*), PARAMETER :: compile_revision = __compile_revision
44#else
45 CHARACTER(LEN=*), PARAMETER :: compile_revision = "unknown"
46#endif
47
48 !!! Keep version in sync with CMakeLists.txt !!!
49 CHARACTER(LEN=*), PARAMETER :: cp2k_version = "CP2K version 2026.2 (Development Version)"
50 CHARACTER(LEN=*), PARAMETER :: cp2k_year = "2026"
51 CHARACTER(LEN=*), PARAMETER :: cp2k_home = "https://www.cp2k.org/"
52
53 ! compile time information
54#if defined(__COMPILE_ARCH)
55 CHARACTER(LEN=*), PARAMETER :: compile_arch = __compile_arch
56#else
57 CHARACTER(LEN=*), PARAMETER :: compile_arch = "unknown: -D__COMPILE_ARCH=?"
58#endif
59
60#if defined(__COMPILE_DATE)
61 CHARACTER(LEN=default_string_length), SAVE :: compile_date = __compile_date
62#else
63 CHARACTER(LEN=default_string_length), SAVE :: compile_date = "unknown: -D__COMPILE_DATE=?"
64#endif
65
66#if defined(__COMPILE_HOST)
67 CHARACTER(LEN=*), PARAMETER :: compile_host = __compile_host
68#else
69 CHARACTER(LEN=*), PARAMETER :: compile_host = "unknown: -D__COMPILE_HOST=?"
70#endif
71
72 ! Local runtime informations
73 CHARACTER(LEN=default_path_length), PUBLIC :: r_cwd
74 CHARACTER(LEN=default_string_length), PUBLIC :: r_host_name, r_user_name
75 CHARACTER(LEN=timestamp_length), PUBLIC :: r_timestamp
76 INTEGER, PUBLIC :: r_pid
77
78 CHARACTER(len=*), PARAMETER, PRIVATE :: modulen = 'cp2k_info'
79CONTAINS
80
81! **************************************************************************************************
82!> \brief list all compile time options that influence the capabilities of cp2k.
83!> All new flags should be added here (and be unique grep-able)
84!> \return ...
85! **************************************************************************************************
86 FUNCTION cp2k_flags() RESULT(flags)
87 CHARACTER(len=10*default_string_length) :: flags
88
89 CHARACTER(len=default_string_length) :: tmp_str
90
91 flags = "cp2kflags:"
92
93 ! Ensure that tmp_str is used to silence compiler warnings
94 tmp_str = ""
95 flags = trim(flags)//trim(tmp_str)
96
97 IF (index(compiler_options(), "-fsanitize=leak") > 0) THEN
98 flags = trim(flags)//" lsan"
99 END IF
100
101!$ flags = TRIM(flags)//" omp"
102
103#if defined(__MACOSX)
104 flags = trim(flags)//" macos"
105#endif
106
107 ! TODO: remove __INTEL_LLVM_COMPILER conditions (regtests)
108#if defined(__INTEL_LLVM_COMPILER)
109 flags = trim(flags)//" ifx"
110#endif
111#if defined(__LIBINT)
112 flags = trim(flags)//" libint"
113#endif
114#if defined(__FFTW3)
115 flags = trim(flags)//" fftw3"
116#endif
117#if defined(__LIBXC)
118 flags = trim(flags)//" libxc"
119#endif
120#if defined(__GAUXC)
121 flags = trim(flags)//" gauxc"
122#endif
123#if defined(GAUXC_HAS_MPI)
124 flags = trim(flags)//" gauxc_mpi"
125#endif
126#if defined(GAUXC_HAS_ONEDFT)
127 flags = trim(flags)//" gauxc_onedft"
128#endif
129#if defined(GAUXC_HAS_HOST)
130 flags = trim(flags)//" gauxc_host"
131#endif
132#if defined(GAUXC_HAS_DEVICE)
133 flags = trim(flags)//" gauxc_device"
134#endif
135#if defined(GAUXC_HAS_CUDA)
136 flags = trim(flags)//" gauxc_cuda"
137#endif
138#if defined(GAUXC_HAS_CUTLASS)
139 flags = trim(flags)//" gauxc_cutlass"
140#endif
141#if defined(GAUXC_HAS_HDF5)
142 flags = trim(flags)//" gauxc_hdf5"
143#endif
144#if defined(__PEXSI)
145 flags = trim(flags)//" pexsi"
146#endif
147#if defined(__ELPA)
148 flags = trim(flags)//" elpa"
149#endif
150#if defined(__parallel)
151#if defined(__SCALAPACK_NO_WA)
152 flags = trim(flags)//" parallel scalapack"
153#else
154 flags = trim(flags)//" parallel scalapack"
155#endif
156#endif
157#if defined(__MPI_F08)
158 flags = trim(flags)//" mpi_f08"
159#endif
160#if defined(__COSMA)
161 flags = trim(flags)//" cosma"
162#endif
163#if defined(__ACE)
164 flags = trim(flags)//" ace"
165#endif
166#if defined(__DEEPMD)
167 flags = trim(flags)//" deepmd"
168#endif
169#if defined(__PW_FPGA)
170 flags = trim(flags)//" pw_fpga"
171#endif
172#if defined(__PW_FPGA_SP)
173 flags = trim(flags)//" pw_fpga_sp"
174#endif
175#if defined(__LIBXS)
176 flags = trim(flags)//" libxs"
177#endif
178#if defined(__LIBXSMM)
179 flags = trim(flags)//" libxsmm"
180#endif
181#if defined(__LIBXSTREAM)
182 flags = trim(flags)//" libxstream"
183#endif
184#if defined(__CRAY_PM_ACCEL_ENERGY)
185 flags = trim(flags)//" cray_pm_accel_energy"
186#endif
187#if defined(__CRAY_PM_ENERGY)
188 flags = trim(flags)//" cray_pm_energy"
189#endif
190#if defined(__CRAY_PM_FAKE_ENERGY)
191 flags = trim(flags)//" cray_pm_fake_energy"
192#endif
193#if defined(__DBCSR_ACC)
194 flags = trim(flags)//" dbcsr_acc"
195#endif
196#if defined(__MAX_CONTR)
197 CALL integer_to_string(__max_contr, tmp_str)
198 flags = trim(flags)//" max_contr="//trim(tmp_str)
199#endif
200#if defined(__NO_SOCKETS)
201 flags = trim(flags)//" no_sockets"
202#endif
203#if defined(__NO_STATM_ACCESS)
204 flags = trim(flags)//" no_statm_access"
205#endif
206#if defined(__PW_CUDA_NO_HOSTALLOC)
207 flags = trim(flags)//" pw_cuda_no_hostalloc"
208#endif
209#if defined(__STATM_RESIDENT)
210 flags = trim(flags)//" statm_resident"
211#endif
212#if defined(__STATM_TOTAL)
213 flags = trim(flags)//" statm_total"
214#endif
215#if defined(__PLUMED2)
216 flags = trim(flags)//" plumed2"
217#endif
218#if defined(__HAS_IEEE_EXCEPTIONS)
219 flags = trim(flags)//" has_ieee_exceptions"
220#endif
221#if defined(__NO_ABORT)
222 flags = trim(flags)//" no_abort"
223#endif
224#if defined(__SPGLIB)
225 flags = trim(flags)//" spglib"
226#endif
227#if defined(__ACCELERATE)
228 flags = trim(flags)//" accelerate"
229#endif
230#if defined(__MKL)
231 flags = trim(flags)//" mkl"
232#endif
233#if defined(__OPENBLAS)
234 flags = trim(flags)//" openblas"
235#endif
236#if defined(__DFTD4)
237 flags = trim(flags)//" libdftd4"
238#endif
239#if defined(__S_DFTD3)
240 flags = trim(flags)//" s_dftd3"
241#endif
242#if defined(__TBLITE)
243 flags = trim(flags)//" mctc-lib"
244 flags = trim(flags)//" tblite"
245#endif
246#if defined(__TBLITE_DEBUG_DIAGNOSTICS)
247 flags = trim(flags)//" tblite_debug_diagnostics"
248#endif
249#if defined(__SIRIUS)
250 flags = trim(flags)//" sirius"
251#endif
252#if defined(__SIRIUS_NLCG)
253 flags = trim(flags)//" sirius_nlcg"
254#endif
255#if defined(__SIRIUS_DFTD3)
256 flags = trim(flags)//" sirius_dftd3"
257#endif
258#if defined(__SIRIUS_DFTD4)
259 flags = trim(flags)//" sirius_dftd4"
260#endif
261#if defined(__SIRIUS_VCSQNM)
262 flags = trim(flags)//" sirius_vcsqnm"
263#endif
264#if defined(__CHECK_DIAG)
265 flags = trim(flags)//" check_diag"
266#endif
267#if defined(__LIBVORI)
268 flags = trim(flags)//" libvori"
269 flags = trim(flags)//" libbqb"
270#endif
271#if defined(__LIBMAXWELL)
272 flags = trim(flags)//" libmaxwell"
273#endif
274#if defined(__LIBTORCH)
275 flags = trim(flags)//" libtorch"
276#endif
277#if defined(__LIBTORCH_CUDA)
278 flags = trim(flags)//" libtorch_cuda"
279#endif
280#if defined(__MIMIC)
281 flags = trim(flags)//" mimic"
282#endif
283#if defined(__OFFLOAD_CUDA)
284 flags = trim(flags)//" offload_cuda"
285#endif
286#if defined(__OFFLOAD_HIP)
287 flags = trim(flags)//" offload_hip"
288#endif
289#if defined(__OFFLOAD_OPENCL)
290 flags = trim(flags)//" offload_opencl"
291#endif
292#if defined(__NO_OFFLOAD_ELPA)
293 flags = trim(flags)//" no_offload_elpa"
294#endif
295#if defined(__NO_OFFLOAD_GRID)
296 flags = trim(flags)//" no_offload_grid"
297#endif
298#if defined(__NO_OFFLOAD_DBM)
299 flags = trim(flags)//" no_offload_dbm"
300#endif
301#if defined(__NO_OFFLOAD_PW)
302 flags = trim(flags)//" no_offload_pw"
303#endif
304#if defined(__OFFLOAD_PROFILING)
305 flags = trim(flags)//" offload_profiling"
306#endif
307#if defined(__SPLA) && defined(__OFFLOAD_GEMM)
308 flags = trim(flags)//" spla_gemm_offloading"
309#endif
310#if defined(__CUSOLVERMP)
311 flags = trim(flags)//" cusolvermp"
312#endif
313#if defined(__CUSOLVERMP_NCCL)
314 flags = trim(flags)//" cusolvermp_nccl"
315#endif
316#if defined(__DLAF)
317 flags = trim(flags)//" dlaf"
318#endif
319#if defined(__LIBVDWXC)
320 flags = trim(flags)//" libvdwxc"
321#endif
322#if defined(__HDF5)
323 flags = trim(flags)//" hdf5"
324#endif
325#if defined(__TREXIO)
326 flags = trim(flags)//" trexio"
327#endif
328#if defined(__LIBFCI)
329 flags = trim(flags)//" libfci"
330#endif
331#if defined(__OFFLOAD_UNIFIED_MEMORY)
332 flags = trim(flags)//" offload_unified_memory"
333#endif
334#if defined(__SMEAGOL)
335 flags = trim(flags)//" libsmeagol"
336#endif
337#if defined(__GREENX)
338 flags = trim(flags)//" greenx"
339#endif
340
341#if defined(__OPENPMD)
342 flags = trim(flags)//" openpmd"
343#endif
344
345#if defined(__LIBGINT)
346 flags = trim(flags)//" libGint"
347#endif
348 END FUNCTION cp2k_flags
349
350! **************************************************************************************************
351!> \brief ...
352!> \param iunit ...
353! **************************************************************************************************
354 SUBROUTINE print_cp2k_license(iunit)
355
356 INTEGER :: iunit
357
358 WRITE (unit=iunit, fmt="(T2,A)") &
359 "******************************************************************************", &
360 "* *", &
361 "* CP2K: A general program to perform molecular dynamics simulations *", &
362 "* Copyright (C) 2000-2026 CP2K developer group <https://www.cp2k.org/> *", &
363 "* *", &
364 "* This program is free software: you can redistribute it and/or modify *", &
365 "* it under the terms of the GNU General Public License as published by *", &
366 "* the Free Software Foundation, either version 2 of the License, or *", &
367 "* (at your option) any later version. *", &
368 "* *", &
369 "* This program is distributed in the hope that it will be useful, *", &
370 "* but WITHOUT ANY WARRANTY; without even the implied warranty of *", &
371 "* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *", &
372 "* GNU General Public License for more details. *", &
373 "* *", &
374 "* You should have received a copy of the GNU General Public License *", &
375 "* along with this program. If not, see <https://www.gnu.org/licenses/>. *", &
376 "* *", &
377 "******************************************************************************"
378
379 END SUBROUTINE print_cp2k_license
380
381! **************************************************************************************************
382!> \brief ...
383! **************************************************************************************************
384 SUBROUTINE get_runtime_info()
385
386 r_cwd = ""
387 r_host_name = ""
388 r_timestamp = ""
389 r_user_name = ""
390 r_pid = -1
391
392 CALL m_getpid(r_pid)
393 CALL m_getlog(r_user_name)
394 CALL m_hostnm(r_host_name)
395 CALL m_timestamp(r_timestamp)
396 CALL m_getcwd(r_cwd)
397
398 END SUBROUTINE get_runtime_info
399
400! **************************************************************************************************
401!> \brief Writes the header for the restart file
402!> \param iunit ...
403!> \par History
404!> 01.2008 [created] - Split from write_restart
405!> \author Teodoro Laino - University of Zurich - 01.2008
406! **************************************************************************************************
407 SUBROUTINE write_restart_header(iunit)
408 INTEGER, INTENT(IN) :: iunit
409
410 CHARACTER(LEN=256) :: cwd
411 CHARACTER(LEN=timestamp_length) :: timestamp
412
413 CALL m_timestamp(timestamp)
414 CALL m_getcwd(cwd)
415
416 WRITE (unit=iunit, fmt="(T2,A)") "# Version information for this restart file "
417 WRITE (unit=iunit, fmt="(T2,A)") "# current date "//timestamp
418 WRITE (unit=iunit, fmt="(T2,A)") "# current working dir "//trim(cwd)
419
420 WRITE (unit=iunit, fmt="(T2,A,T31,A50)") &
421 "# Program compiled at", &
422 adjustr(compile_date(1:min(50, len(compile_date))))
423 WRITE (unit=iunit, fmt="(T2,A,T31,A50)") &
424 "# Program compiled on", &
425 adjustr(compile_host(1:min(50, len(compile_host))))
426 WRITE (unit=iunit, fmt="(T2,A,T31,A50)") &
427 "# Program compiled for", &
428 adjustr(compile_arch(1:min(50, len(compile_arch))))
429 WRITE (unit=iunit, fmt="(T2,A,T31,A50)") &
430 "# Source code revision number", &
431 adjustr(compile_revision)
432
433 END SUBROUTINE write_restart_header
434
435END MODULE cp2k_info
cp2k_info
some minimal info about CP2K, including its version and license
Definition cp2k_info.F:22
cp2k_info::compile_date
character(len=default_string_length), save, public compile_date
Definition cp2k_info.F:63
cp2k_info::r_host_name
character(len=default_string_length), public r_host_name
Definition cp2k_info.F:74
cp2k_info::cp2k_home
character(len= *), parameter, public cp2k_home
Definition cp2k_info.F:51
cp2k_info::compile_host
character(len= *), parameter, public compile_host
Definition cp2k_info.F:69
cp2k_info::compile_arch
character(len= *), parameter, public compile_arch
Definition cp2k_info.F:57
cp2k_info::r_pid
integer, public r_pid
Definition cp2k_info.F:76
cp2k_info::print_cp2k_license
subroutine, public print_cp2k_license(iunit)
...
Definition cp2k_info.F:355
cp2k_info::write_restart_header
subroutine, public write_restart_header(iunit)
Writes the header for the restart file.
Definition cp2k_info.F:408
cp2k_info::compile_revision
character(len= *), parameter, public compile_revision
Definition cp2k_info.F:45
cp2k_info::r_timestamp
character(len=timestamp_length), public r_timestamp
Definition cp2k_info.F:75
cp2k_info::cp2k_year
character(len= *), parameter, public cp2k_year
Definition cp2k_info.F:50
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:87
cp2k_info::cp2k_version
character(len= *), parameter, public cp2k_version
Definition cp2k_info.F:49
cp2k_info::r_cwd
character(len=default_path_length), public r_cwd
Definition cp2k_info.F:73
cp2k_info::get_runtime_info
subroutine, public get_runtime_info()
...
Definition cp2k_info.F:385
cp2k_info::r_user_name
character(len=default_string_length), public r_user_name
Definition cp2k_info.F:74
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:655
machine::timestamp_length
integer, parameter, public timestamp_length
Definition machine.F:46
machine::m_timestamp
subroutine, public m_timestamp(timestamp)
Returns a human readable timestamp.
Definition machine.F:381
machine::m_getcwd
subroutine, public m_getcwd(curdir)
...
Definition machine.F:607
machine::m_getlog
subroutine, public m_getlog(user)
...
Definition machine.F:736
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