-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathcp2k_info.F
360 lines (315 loc) · 12.3 KB
/
cp2k_info.F
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief some minimal info about CP2K, including its version and license
!> \par History
!> - created (2007-09, Joost VandeVondele)
!> - moved into this module information related to runtime:pid, user_name,
!> host_name, cwd, datx (2009-06, Teodoro Laino)
!> \author Joost VandeVondele
! **************************************************************************************************
MODULE cp2k_info
USE kinds, ONLY: default_path_length,&
default_string_length
USE machine, ONLY: m_datum,&
m_getcwd,&
m_getlog,&
m_getpid,&
m_hostnm
USE string_utilities, ONLY: integer_to_string
IMPLICIT NONE
PRIVATE
PUBLIC :: cp2k_version, cp2k_year, cp2k_home, cp2k_flags
PUBLIC :: compile_arch, compile_date, compile_host, compile_revision
PUBLIC :: print_cp2k_license, get_runtime_info, write_restart_header
#if defined(__COMPILE_REVISION)
CHARACTER(LEN=*), PARAMETER :: compile_revision = __COMPILE_REVISION
#else
CHARACTER(LEN=*), PARAMETER :: compile_revision = "unknown"
#endif
!!! Keep version in sync with CMakeLists.txt !!!
CHARACTER(LEN=*), PARAMETER :: cp2k_version = "CP2K version 2024.3 (Development Version)"
CHARACTER(LEN=*), PARAMETER :: cp2k_year = "2024"
CHARACTER(LEN=*), PARAMETER :: cp2k_home = "https://www.cp2k.org/"
! compile time information
#if defined(__COMPILE_ARCH)
CHARACTER(LEN=*), PARAMETER :: compile_arch = __COMPILE_ARCH
#else
CHARACTER(LEN=*), PARAMETER :: compile_arch = "unknown: -D__COMPILE_ARCH=?"
#endif
#if defined(__COMPILE_DATE)
CHARACTER(LEN=*), PARAMETER :: compile_date = __COMPILE_DATE
#else
CHARACTER(LEN=*), PARAMETER :: compile_date = "unknown: -D__COMPILE_DATE=?"
#endif
#if defined(__COMPILE_HOST)
CHARACTER(LEN=*), PARAMETER :: compile_host = __COMPILE_HOST
#else
CHARACTER(LEN=*), PARAMETER :: compile_host = "unknown: -D__COMPILE_HOST=?"
#endif
! Local runtime informations
CHARACTER(LEN=26), PUBLIC :: r_datx
CHARACTER(LEN=default_path_length), PUBLIC :: r_cwd
CHARACTER(LEN=default_string_length), PUBLIC :: r_host_name, r_user_name
INTEGER, PUBLIC :: r_pid
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp2k_info'
CONTAINS
! **************************************************************************************************
!> \brief list all compile time options that influence the capabilities of cp2k.
!> All new flags should be added here (and be unique grep-able)
!> \return ...
! **************************************************************************************************
FUNCTION cp2k_flags() RESULT(flags)
CHARACTER(len=10*default_string_length) :: flags
CHARACTER(len=default_string_length) :: tmp_str
flags = "cp2kflags:"
! Ensure that tmp_str is used to silence compiler warnings
tmp_str = ""
flags = TRIM(flags)//TRIM(tmp_str)
!$ flags = TRIM(flags)//" omp"
#if defined(__LIBINT)
flags = TRIM(flags)//" libint"
#endif
#if defined(__FFTW3)
flags = TRIM(flags)//" fftw3"
#endif
#if defined(__FFTW3_MKL)
flags = TRIM(flags)//" fftw3_mkl"
#endif
#if defined(__LIBXC)
flags = TRIM(flags)//" libxc"
#endif
#if defined(__LIBGRPP)
flags = TRIM(flags)//" libgrpp"
#endif
#if defined(__LIBPEXSI)
flags = TRIM(flags)//" pexsi"
#endif
#if defined(__ELPA)
flags = TRIM(flags)//" elpa"
#endif
#if defined(__ELPA_NVIDIA_GPU)
flags = TRIM(flags)//" elpa_nvidia_gpu"
#endif
#if defined(__ELPA_AMD_GPU)
flags = TRIM(flags)//" elpa_amd_gpu"
#endif
#if defined(__ELPA_INTEL_GPU)
flags = TRIM(flags)//" elpa_intel_gpu"
#endif
#if defined(__parallel)
flags = TRIM(flags)//" parallel scalapack"
#endif
#if defined(__MPI_F08)
flags = TRIM(flags)//" mpi_f08"
#endif
#if defined(__COSMA)
flags = TRIM(flags)//" cosma"
#endif
#if defined(__QUIP)
flags = TRIM(flags)//" quip"
#endif
#if defined(__HAS_PATCHED_CUFFT_70)
flags = TRIM(flags)//" patched_cufft_70"
#endif
#if defined(__DEEPMD)
flags = TRIM(flags)//" deepmd"
#endif
#if defined(__PW_FPGA)
flags = TRIM(flags)//" pw_fpga"
#endif
#if defined(__PW_FPGA_SP)
flags = TRIM(flags)//" pw_fpga_sp"
#endif
#if defined(__LIBXSMM)
flags = TRIM(flags)//" xsmm"
#endif
#if defined(__CRAY_PM_ACCEL_ENERGY)
flags = TRIM(flags)//" cray_pm_accel_energy"
#endif
#if defined(__CRAY_PM_ENERGY)
flags = TRIM(flags)//" cray_pm_energy"
#endif
#if defined(__CRAY_PM_FAKE_ENERGY)
flags = TRIM(flags)//" cray_pm_fake_energy"
#endif
#if defined(__DBCSR_ACC)
flags = TRIM(flags)//" dbcsr_acc"
#endif
#if defined(__MAX_CONTR)
CALL integer_to_string(__MAX_CONTR, tmp_str)
flags = TRIM(flags)//" max_contr="//TRIM(tmp_str)
#endif
#if defined(__NO_SOCKETS)
flags = TRIM(flags)//" no_sockets"
#endif
#if defined(__NO_MPI_THREAD_SUPPORT_CHECK)
flags = TRIM(flags)//" no_mpi_thread_support_check"
#endif
#if defined(__NO_STATM_ACCESS)
flags = TRIM(flags)//" no_statm_access"
#endif
#if defined(__MINGW)
flags = TRIM(flags)//" mingw"
#endif
#if defined(__PW_CUDA_NO_HOSTALLOC)
flags = TRIM(flags)//" pw_cuda_no_hostalloc"
#endif
#if defined(__STATM_RESIDENT)
flags = TRIM(flags)//" statm_resident"
#endif
#if defined(__STATM_TOTAL)
flags = TRIM(flags)//" statm_total"
#endif
#if defined(__PLUMED2)
flags = TRIM(flags)//" plumed2"
#endif
#if defined(__HAS_IEEE_EXCEPTIONS)
flags = TRIM(flags)//" has_ieee_exceptions"
#endif
#if defined(__NO_ABORT)
flags = TRIM(flags)//" no_abort"
#endif
#if defined(__SPGLIB)
flags = TRIM(flags)//" spglib"
#endif
#if defined(__ACCELERATE)
flags = TRIM(flags)//" accelerate"
#endif
#if defined(__MKL)
flags = TRIM(flags)//" mkl"
#endif
#if defined(__DFTD4)
flags = TRIM(flags)//" libdftd4"
#endif
#if defined(__SIRIUS)
flags = TRIM(flags)//" sirius"
#endif
#if defined(__CHECK_DIAG)
flags = TRIM(flags)//" check_diag"
#endif
#if defined(__LIBVORI)
flags = TRIM(flags)//" libvori"
flags = TRIM(flags)//" libbqb"
#endif
#if defined(__LIBMAXWELL)
flags = TRIM(flags)//" libmaxwell"
#endif
#if defined(__LIBTORCH)
flags = TRIM(flags)//" libtorch"
#endif
#if defined(__OFFLOAD_CUDA)
flags = TRIM(flags)//" offload_cuda"
#endif
#if defined(__OFFLOAD_HIP)
flags = TRIM(flags)//" offload_hip"
#endif
#if defined(__OFFLOAD_OPENCL)
flags = TRIM(flags)//" offload_opencl"
#endif
#if defined(__NO_OFFLOAD_GRID)
flags = TRIM(flags)//" no_offload_grid"
#endif
#if defined(__NO_OFFLOAD_DBM)
flags = TRIM(flags)//" no_offload_dbm"
#endif
#if defined(__NO_OFFLOAD_PW)
flags = TRIM(flags)//" no_offload_pw"
#endif
#if defined(__OFFLOAD_PROFILING)
flags = TRIM(flags)//" offload_profiling"
#endif
#if defined(__SPLA) && defined(__OFFLOAD_GEMM)
flags = TRIM(flags)//" spla_gemm_offloading"
#endif
#if defined(__CUSOLVERMP)
flags = TRIM(flags)//" cusolvermp"
#endif
#if defined(__DLAF)
flags = TRIM(flags)//" dlaf"
#endif
#if defined(__LIBVDWXC)
flags = TRIM(flags)//" libvdwxc"
#endif
#if defined(__HDF5)
flags = TRIM(flags)//" hdf5"
#endif
#if defined(__OFFLOAD_UNIFIED_MEMORY)
flags = TRIM(flags)//" offload_unified_memory"
#endif
END FUNCTION cp2k_flags
! **************************************************************************************************
!> \brief ...
!> \param iunit ...
! **************************************************************************************************
SUBROUTINE print_cp2k_license(iunit)
INTEGER :: iunit
WRITE (UNIT=iunit, FMT="(T2,A)") &
"******************************************************************************", &
"* *", &
"* CP2K: A general program to perform molecular dynamics simulations *", &
"* Copyright (C) 2000-2024 CP2K developer group <https://www.cp2k.org/> *", &
"* *", &
"* This program is free software: you can redistribute it and/or modify *", &
"* it under the terms of the GNU General Public License as published by *", &
"* the Free Software Foundation, either version 2 of the License, or *", &
"* (at your option) any later version. *", &
"* *", &
"* This program is distributed in the hope that it will be useful, *", &
"* but WITHOUT ANY WARRANTY; without even the implied warranty of *", &
"* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *", &
"* GNU General Public License for more details. *", &
"* *", &
"* You should have received a copy of the GNU General Public License *", &
"* along with this program. If not, see <https://www.gnu.org/licenses/>. *", &
"* *", &
"******************************************************************************"
END SUBROUTINE print_cp2k_license
! **************************************************************************************************
!> \brief ...
! **************************************************************************************************
SUBROUTINE get_runtime_info()
r_datx = ""
r_cwd = ""
r_host_name = ""
r_user_name = ""
r_pid = -1
CALL m_getpid(r_pid)
CALL m_getlog(r_user_name)
CALL m_hostnm(r_host_name)
CALL m_datum(r_datx)
CALL m_getcwd(r_cwd)
END SUBROUTINE
! **************************************************************************************************
!> \brief Writes the header for the restart file
!> \param iunit ...
!> \par History
!> 01.2008 [created] - Split from write_restart
!> \author Teodoro Laino - University of Zurich - 01.2008
! **************************************************************************************************
SUBROUTINE write_restart_header(iunit)
INTEGER, INTENT(IN) :: iunit
CHARACTER(LEN=256) :: cwd, datx
CALL m_datum(datx)
CALL m_getcwd(cwd)
WRITE (UNIT=iunit, FMT="(T2,A)") "# Version information for this restart file "
WRITE (UNIT=iunit, FMT="(T2,A)") "# current date "//TRIM(datx)
WRITE (UNIT=iunit, FMT="(T2,A)") "# current working dir "//TRIM(cwd)
WRITE (UNIT=iunit, FMT="(T2,A,T31,A50)") &
"# Program compiled at", &
ADJUSTR(compile_date(1:MIN(50, LEN(compile_date))))
WRITE (UNIT=iunit, FMT="(T2,A,T31,A50)") &
"# Program compiled on", &
ADJUSTR(compile_host(1:MIN(50, LEN(compile_host))))
WRITE (UNIT=iunit, FMT="(T2,A,T31,A50)") &
"# Program compiled for", &
ADJUSTR(compile_arch(1:MIN(50, LEN(compile_arch))))
WRITE (UNIT=iunit, FMT="(T2,A,T31,A50)") &
"# Source code revision number", &
ADJUSTR(compile_revision)
END SUBROUTINE write_restart_header
END MODULE cp2k_info