Newer
Older
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
# CP2K arch file for Marenostrum psmp
# module unload intel impi
# module load gnu/8.4.0
# module load openmpi/4.0.2
# module load mkl/2018.4
CC = mpicc -fopenmp
FC = mpif90 -fopenmp
LD = mpif90 -fopenmp
AR = ar -r
DATA_DIR = /gpfs/scratch/pr1emd00/pr1emd01/CP2K/cp2k-8.1/data
CP2K_ROOT = /gpfs/scratch/pr1emd00/pr1emd01/CP2K
MKL_LIB = ${MKLROOT}/lib/intel64
FFTW_LIB = /gpfs/scratch/pr1emd00/pr1emd01/CP2K/libs/fftw
# Options
DFLAGS = -D__FFTW3 -D__LIBXC -D__MKL \
-D__LIBINT -D__MAX_CONTR=4 -D__ELPA=202005 \
-D__parallel -D__SCALAPACK -D__MPI_VERSION=3 \
-D__STATM_RESIDENT
CFLAGS = -O3 -mavx -funroll-loops -ftree-vectorize \
-ffree-form -march=skylake-avx512 -fno-math-errno
FCFLAGS = $(DFLAGS) $(CFLAGS) \
-I$(CP2K_ROOT)/libs/libint/include \
-I$(CP2K_ROOT)/libs/libxc/include \
-I$(MKLROOT)/include \
-I$(FFTW_LIB)/include \
-I$(CP2K_ROOT)/libs/elpa-openmp/include/elpa_openmp-2020.05.001/modules \
-I$(CP2K_ROOT)/libs/elpa-openmp/include/elpa_openmp-2020.05.001/elpa
LDFLAGS = $(FCFLAGS)
LIBS = -L$(CP2K_ROOT)/libs/libint/lib -lint2 \
-L$(CP2K_ROOT)/libs/libxc/lib -lxcf90 -lxcf03 -lxc \
-L$(CP2K_ROOT)/libs/elpa-openmp/lib -lelpa_openmp \
$(FFTW_LIB)/lib/libfftw3.a $(FFTW_LIB)/lib/libfftw3_threads.a -lz \
$(MKL_LIB)/libmkl_scalapack_lp64.a -Wl,--start-group \
$(MKL_LIB)/libmkl_gf_lp64.a $(MKL_LIB)/libmkl_sequential.a \
$(MKL_LIB)/libmkl_core.a \
$(MKL_LIB)/libmkl_blacs_openmpi_lp64.a -Wl,--end-group \
-ldl -lpthread -lm -lstdc++