forked from cp2k/cp2k
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Linux-intel-x86_64.psmp
409 lines (374 loc) · 14.4 KB
/
Linux-intel-x86_64.psmp
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
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
#!/bin/bash
#
# CP2K (Intel/MKL x86_64) arch file for Linux clusters
#
# Tested with: Intel oneAPI Toolkit 2024.2.1 (MPI, MKL)
#
# Usage: Source this arch file and then run make as instructed.
# A full toolchain installation is performed as default.
# Optionally, the Intel compiler version can be specified as argument.
# Replace or adapt the "module add" commands below if needed.
#
# Last update: 12.09.2024
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
echo "ERROR: Script ${0##*/} must be sourced"; \
echo "Usage: source ${0##*/}"; \
exit 1; \
fi; \
this_file=${BASH_SOURCE##*/}; \
cd tools/toolchain; \
rm -rf build; \
[[ -z "${target_cpu}" ]] && target_cpu="native"; \
[[ -z "${with_ifx}" ]] && with_ifx="no"; \
if [[ -n "${1}" ]]; then \
module add ${1}; \
module list; \
fi; \
./install_cp2k_toolchain.sh --install-all -j${maxtasks} --no-arch-files --target-cpu=${target_cpu} --with-ifx=${with_ifx} --with-intelmpi --with-mkl --with-libtorch=no; \
source ./install/setup; \
cd ../..; \
echo; \
echo "Check the output above for error messages and consistency!"; \
echo; \
echo "If everything is OK, you can build a CP2K production binary with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} TARGET_CPU=${target_cpu}" WITH_IFX=${with_ifx}; \
echo; \
echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} TARGET_CPU=${target_cpu} WITH_IFX=${with_ifx} DO_CHECKS=yes"; \
echo "or build CP2K only with shared libraries using"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} TARGET_CPU=${target_cpu} WITH_IFX=${with_ifx} SHARED=yes"; \
echo "or build CP2K as a library with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} TARGET_CPU=${target_cpu} WITH_IFX=${with_ifx} libcp2k"; \
echo; \
echo "Run always the following command before using the CP2K binary"; \
echo " source ${PWD}/tools/toolchain/install/setup"; \
echo; \
return
# Set options
DO_CHECKS := no
SHARED := no
TARGET_CPU := native
WITH_IFX := no
# Retrieve package versions
USE_COSMA := $(COSMA_VER)
USE_DFTD4 := $(DFTD4_VER)
USE_ELPA := $(ELPA_VER)
USE_HDF5 := $(HDF5_VER)
USE_LIBGRPP := $(LIBGRPP_VER)
USE_LIBINT := $(LIBINT_VER)
USE_LIBTORCH := $(LIBTORCH_VER)
USE_LIBVORI := $(LIBVORI_VER)
USE_LIBXC := $(LIBXC_VER)
USE_LIBXSMM := $(LIBXSMM_VER)
USE_PEXSI := $(PEXSI_VER)
USE_PLUMED := $(PLUMED_VER)
USE_SIRIUS := $(SIRIUS_VER)
USE_SPFFT := $(SPFFT_VER)
USE_SPGLIB := $(SPGLIB_VER)
USE_SPLA := $(SPLA_VER)
LMAX := 5
MAX_CONTR := 4
CC := mpiicx
ifeq ($(strip $(WITH_IFX)), yes)
FC := mpiifx
LD := mpiifx
else
FC := mpiifort -diag-disable=10448
LD := mpiifort
endif
AR := ar -r
ifeq ($(strip $(TARGET_CPU)), native)
CFLAGS := -O2 -fPIC -fp-model precise -funroll-loops -g -qopenmp -qopenmp-simd -traceback -xHost
else
CFLAGS := -O2 -fPIC -fp-model precise -funroll-loops -g -mtune=$(TARGET_CPU) -qopenmp -qopenmp-simd -traceback
endif
DFLAGS := -D__parallel
DFLAGS += -D__MKL
DFLAGS += -D__FFTW3
DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR))
INSTALL_PATH := $(PWD)/tools/toolchain/install
MKL_LIB := $(MKLROOT)/lib/intel64
ifeq ($(SHARED), yes)
LD_SHARED := $(FC) -shared
CFLAGS += -fPIC
LDFLAGS := -Wl,--enable-new-dtags
CP2K_LIB := $(PWD)/lib/$(ARCH)/$(ONEVERSION)
LDFLAGS += -Wl,-rpath=$(CP2K_LIB)
LDFLAGS += -Wl,-rpath=$(CP2K_LIB)/exts/dbcsr
else
LDFLAGS := -static-intel
endif
# Settings for regression testing
ifeq ($(DO_CHECKS), yes)
DFLAGS += -D__CHECK_DIAG
endif
ifneq ($(USE_PLUMED),)
USE_PLUMED := $(strip $(USE_PLUMED))
PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
DFLAGS += -D__PLUMED2
USE_GSL := $(GSL_VER)
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(PLUMED_LIB) -L$(PLUMED_LIB) -lplumed -lplumedKernel
else
LIBS += $(PLUMED_LIB)/libplumed.a
endif
endif
ifneq ($(USE_ELPA),)
USE_ELPA := $(strip $(USE_ELPA))
ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/include/elpa_openmp-$(USE_ELPA)
ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/lib
CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
DFLAGS += -D__ELPA
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(ELPA_LIB) -L$(ELPA_LIB) -lelpa_openmp
else
LIBS += $(ELPA_LIB)/libelpa_openmp.a
endif
endif
ifneq ($(USE_PEXSI),)
USE_PEXSI := $(strip $(USE_PEXSI))
PEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_PEXSI)/include
PEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_PEXSI)/lib
SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include
SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib
SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include
SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib
CFLAGS += -I$(PEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC)
DFLAGS += -D__LIBPEXSI
LIBS += $(PEXSI_LIB)/libpexsi.a
LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a
LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a
LIBS += $(SCOTCH_LIB)/libptscotch.a
LIBS += $(SCOTCH_LIB)/libptscotcherr.a
LIBS += $(SCOTCH_LIB)/libscotchmetis.a
LIBS += $(SCOTCH_LIB)/libscotch.a
endif
ifneq ($(USE_LIBVORI),)
USE_LIBVORI := $(strip $(USE_LIBVORI))
LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
DFLAGS += -D__LIBVORI
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(LIBVORI_LIB) -L$(LIBVORI_LIB) -lvori
else
LIBS += $(LIBVORI_LIB)/libvori.a
endif
endif
ifneq ($(USE_LIBXC),)
USE_LIBXC := $(strip $(USE_LIBXC))
LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
CFLAGS += -I$(LIBXC_INC)
DFLAGS += -D__LIBXC
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(LIBXC_LIB) -L$(LIBXC_LIB) -lxcf03 -lxc
else
LIBS += $(LIBXC_LIB)/libxcf03.a
LIBS += $(LIBXC_LIB)/libxc.a
endif
endif
ifneq ($(USE_DFTD4),)
USE_DFTD4 := $(strip $(USE_DFTD4))
DFTD4_INC := $(INSTALL_PATH)/dftd4-$(USE_DFTD4)/include
DFTD4_LIB := $(INSTALL_PATH)/dftd4-$(USE_DFTD4)/lib64
CFLAGS += -I$(shell ls -d $(DFTD4_INC)/dftd4/Intel*)
DFLAGS += -D__DFTD4
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(DFTD4_LIB) -L$(DFTD4_LIB) -ldftd4 -lmstore -lmulticharge -lmctc-lib
else
LIBS += $(DFTD4_LIB)/libdftd4.a
LIBS += $(DFTD4_LIB)/libmstore.a
LIBS += $(DFTD4_LIB)/libmulticharge.a
LIBS += $(DFTD4_LIB)/libmctc-lib.a
endif
endif
ifneq ($(USE_LIBGRPP),)
USE_LIBGRPP := $(strip $(USE_LIBGRPP))
LIBGRPP_INC := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include
LIBGRPP_LIB := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib
CFLAGS += -I$(LIBGRPP_INC)
DFLAGS += -D__LIBGRPP
LIBS += $(LIBGRPP_LIB)/liblibgrpp.a
endif
ifneq ($(USE_LIBINT),)
USE_LIBINT := $(strip $(USE_LIBINT))
LMAX := $(strip $(LMAX))
LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
CFLAGS += -I$(LIBINT_INC)
DFLAGS += -D__LIBINT
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(LIBINT_LIB) -L$(LIBINT_LIB) -lint2
else
LIBS += $(LIBINT_LIB)/libint2.a
endif
endif
ifneq ($(USE_SPGLIB),)
USE_SPGLIB := $(strip $(USE_SPGLIB))
SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
CFLAGS += -I$(SPGLIB_INC)
DFLAGS += -D__SPGLIB
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(SPGLIB_LIB) -L$(SPGLIB_LIB) -lsymspg
else
LIBS += $(SPGLIB_LIB)/libsymspg.a
endif
endif
ifneq ($(USE_LIBXSMM),)
USE_LIBXSMM := $(strip $(USE_LIBXSMM))
LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
CFLAGS += -I$(LIBXSMM_INC)
DFLAGS += -D__LIBXSMM
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(LIBXSMM_LIB) -L$(LIBXSMM_LIB) -lxsmmf -lxsmmext -lxsmm
else
LIBS += $(LIBXSMM_LIB)/libxsmmf.a
LIBS += $(LIBXSMM_LIB)/libxsmmext.a
LIBS += $(LIBXSMM_LIB)/libxsmm.a
endif
endif
ifneq ($(USE_SIRIUS),)
USE_SIRIUS := $(strip $(USE_SIRIUS))
USE_GSL := ${GSL_VER}
LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
PUGIXML_LIB := $(INSTALL_PATH)/pugixml-$(PUGIXML_VER)/lib
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/sirius
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
CFLAGS += -I$(LIBVDWXC_INC)
CFLAGS += -I$(SIRIUS_INC)
DFLAGS += -D__LIBVDWXC
DFLAGS += -D__SIRIUS
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius -lsirius_cxx
LIBS += -Wl,-rpath=$(PUGIXML_LIB) -L$(PUGIXML_LIB) -lpugixml
LIBS += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
else
LIBS += $(SIRIUS_LIB)/libsirius.a
LIBS += $(SIRIUS_LIB)/libsirius_cxx.a
LIBS += $(PUGIXML_LIB)/libpugixml.a
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
endif
endif
ifneq ($(USE_SPFFT),)
USE_SPFFT := $(strip $(USE_SPFFT))
SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/include
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/lib
CFLAGS += -I$(SPFFT_INC)
DFLAGS += -D__SPFFT
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft
else
LIBS += $(SPFFT_LIB)/libspfft.a
endif
endif
ifneq ($(USE_SPLA),)
USE_SPLA := $(strip $(USE_SPLA))
SPLA_INC := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/include/spla
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/lib
CFLAGS += -I$(SPLA_INC)
DFLAGS += -D__SPLA
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(SPLA_LIB) -L$(SPLA_LIB) -lspla
else
LIBS += $(SPLA_LIB)/libspla.a
endif
endif
ifneq ($(USE_HDF5),)
USE_HDF5 := $(strip $(USE_HDF5))
HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
CFLAGS += -I$(HDF5_INC)
DFLAGS += -D__HDF5
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5_fortran -lhdf5
else
LIBS += $(HDF5_LIB)/libhdf5_fortran.a
LIBS += $(HDF5_LIB)/libhdf5_f90cstub.a
LIBS += $(HDF5_LIB)/libhdf5.a
endif
endif
ifneq ($(USE_COSMA),)
USE_COSMA := $(strip $(USE_COSMA))
COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
CFLAGS += -I$(COSMA_INC)
DFLAGS += -D__COSMA
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(COSMA_LIB) -L$(COSMA_LIB) -lcosma_prefixed_pxgemm -lcosma -lcosta
else
LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
LIBS += $(COSMA_LIB)/libcosma.a
LIBS += $(COSMA_LIB)/libcosta.a
endif
endif
ifneq ($(USE_GSL),)
USE_GSL := $(strip $(USE_GSL))
GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
CFLAGS += -I$(GSL_INC)
DFLAGS += -D__GSL
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(GSL_LIB) -L$(GSL_LIB) -lgsl
else
LIBS += $(GSL_LIB)/libgsl.a
endif
endif
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(MKL_LIB) -L$(MKL_LIB) -lmkl_scalapack_lp64
LIBS += -Wl,--start-group
LIBS += -lmkl_intel_lp64
LIBS += -lmkl_sequential
LIBS += -lmkl_core
LIBS += -lmkl_blacs_intelmpi_lp64
LIBS += -Wl,--end-group
else
LIBS += $(MKL_LIB)/libmkl_scalapack_lp64.a
LIBS += -Wl,--start-group
LIBS += $(MKL_LIB)/libmkl_intel_lp64.a
LIBS += $(MKL_LIB)/libmkl_sequential.a
LIBS += $(MKL_LIB)/libmkl_core.a
LIBS += $(MKL_LIB)/libmkl_blacs_intelmpi_lp64.a
LIBS += -Wl,--end-group
endif
ifeq ($(shell [ $(shell ldd --version | head -n 1 | tr -s '.' '\n' | tail -n 1) -ge 27 ] && echo yes), yes)
ifneq ($(USE_LIBTORCH),)
USE_LIBTORCH := $(strip $(USE_LIBTORCH))
LIBTORCH_INC := $(INSTALL_PATH)/libtorch-$(USE_LIBTORCH)/include
LIBTORCH_LIB := $(INSTALL_PATH)/libtorch-$(USE_LIBTORCH)/lib
CFLAGS += -I$(LIBTORCH_INC)
DFLAGS += -D__LIBTORCH
LIBS += -Wl,-rpath=$(LIBTORCH_LIB) -L$(LIBTORCH_LIB) -lc10 -ltorch_cpu -ltorch
endif
endif
CFLAGS += $(DFLAGS)
CFLAGS += -I$(MKLROOT)/include
CFLAGS += -I$(MKLROOT)/include/fftw
CXXFLAGS := $(CFLAGS) -std=c++14
FCFLAGS := $(CFLAGS)
FCFLAGS += -diag-disable=8291
FCFLAGS += -diag-disable=8293
FCFLAGS += -fpp
FCFLAGS += -fpscomp logicals
FCFLAGS += -free
#FCFLAGS += -std08
LDFLAGS += $(FCFLAGS)
LDFLAGS_C := -nofor-main
LIBS += -lz -lstdc++
# Required due to memory leak that occurs if high optimisations are used
mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
$(FC) -c $(subst -O2,-O0,$(FCFLAGS)) $<
# Required due to SEGFAULTS occurring for higher optimisation levels
paw_basis_types.o: paw_basis_types.F
$(FC) -c $(subst -O2,-O1,$(FCFLAGS)) $<
# Reduce compilation time
mp2_ri_gpw.o: mp2_ri_gpw.F
$(FC) -c $(subst -O2,-O1,$(FCFLAGS)) $<
hfx_contraction_methods.o: hfx_contraction_methods.F
$(FC) -c $(subst -O2,-O1,$(FCFLAGS)) $<
commutator_rpnl.o: commutator_rpnl.F
$(FC) -c $(subst -O2,-O1,$(FCFLAGS)) $<
# End