Compiling CP2K wih Intel 2016

Aniruddha Dive anirudd... at gmail.com
Fri Jul 14 20:20:33 CEST 2017


Hi All,

I have trying to compile CP2K with intel MKL 2016, LIBINIT 1.1.4, LIBXC 
3.0, FFTW 3.3.4 and ELPA 2016.05.03 but I am getting the below errors:
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kmain.a(hfx_libint_wrapper.o): 
In function `hfx_libint_wrapper_mp_terminate_libint_':
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:181: 
undefined reference to `free_libint'
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kmain.a(hfx_libint_wrapper.o): 
In function `hfx_libint_wrapper_mp_terminate_libderiv_':
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:191: 
undefined reference to `free_libderiv'
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kmain.a(hfx_libint_wrapper.o): 
In function `hfx_libint_wrapper_mp_initialize_libderiv_':
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:160: 
undefined reference to `init_libderiv_base'
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:164: 
undefined reference to `libderiv1_storage_required'
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:169: 
undefined reference to `init_libderiv1'
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kmain.a(hfx_libint_wrapper.o): 
In function `hfx_libint_wrapper_mp_initialize_libint_':
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:128: 
undefined reference to `init_libint_base'
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:132: 
undefined reference to `libint_storage_required'
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:136: 
undefined reference to `init_libint'
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kfm.a(cp_fm_diag.o): 
In function `cp_fm_diag_mp_cp_fm_power_':
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/fm/cp_fm_diag.F:971: 
undefined reference to `elpa2_mp_solve_evp_real_2stage_'
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kfm.a(cp_fm_diag.o): 
In function `cp_fm_diag_mp_cp_fm_elpa_':
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/fm/cp_fm_diag.F:971: 
undefined reference to `elpa2_mp_solve_evp_real_2stage_'
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kmain.a(hfx_libint_wrapper.o): 
In function `hfx_libint_wrapper_mp_terminate_libint_':
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:181: 
undefined reference to `free_libint'
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kmain.a(hfx_libint_wrapper.o): 
In function `hfx_libint_wrapper_mp_terminate_libderiv_':
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:191: 
undefined reference to `free_libderiv'
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kmain.a(hfx_libint_wrapper.o): 
In function `hfx_libint_wrapper_mp_initialize_libderiv_':
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:160: 
undefined reference to `init_libderiv_base'
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:164: 
undefined reference to `libderiv1_storage_required'
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:169: 
undefined reference to `init_libderiv1'
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kmain.a(hfx_libint_wrapper.o): 
In function `hfx_libint_wrapper_mp_initialize_libint_':
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:128: 
undefined reference to `init_libint_base'
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:132: 
undefined reference to `libint_storage_required'
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:136: 
undefined reference to `init_libint'
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kmain.a(hfx_libint_wrapper.o): 
In function `hfx_libint_wrapper_mp_terminate_libint_':
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:181: 
undefined reference to `free_libint'
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kmain.a(hfx_libint_wrapper.o): 
In function `hfx_libint_wrapper_mp_terminate_libderiv_':
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:191: 
undefined reference to `free_libderiv'
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kmain.a(hfx_libint_wrapper.o): 
In function `hfx_libint_wrapper_mp_initialize_libderiv_':
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:160: 
undefined reference to `init_libderiv_base'
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:164: 
undefined reference to `libderiv1_storage_required'
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:169: 
undefined reference to `init_libderiv1'
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kmain.a(hfx_libint_wrapper.o): 
In function `hfx_libint_wrapper_mp_initialize_libint_':
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:128: 
undefined reference to `init_libint_base'
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:132: 
undefined reference to `libint_storage_required'
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:136: 
undefined reference to `init_libint'
make[3]: *** 
[/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/exe/Linux-x86-64-intel-host/cp2k_shell.popt] 
Error 1
make[3]: *** Waiting for unfinished jobs....
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kfm.a(cp_fm_diag.o): 
In function `cp_fm_diag_mp_cp_fm_power_':
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/fm/cp_fm_diag.F:971: 
undefined reference to `elpa2_mp_solve_evp_real_2stage_'
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kfm.a(cp_fm_diag.o): 
In function `cp_fm_diag_mp_cp_fm_elpa_':
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/fm/cp_fm_diag.F:971: 
undefined reference to `elpa2_mp_solve_evp_real_2stage_'
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kfm.a(cp_fm_diag.o): 
In function `cp_fm_diag_mp_cp_fm_power_':
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/fm/cp_fm_diag.F:971: 
undefined reference to `elpa2_mp_solve_evp_real_2stage_'
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kfm.a(cp_fm_diag.o): 
In function `cp_fm_diag_mp_cp_fm_elpa_':
/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/fm/cp_fm_diag.F:971: 
undefined reference to `elpa2_mp_solve_evp_real_2stage_'
make[3]: *** 
[/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/exe/Linux-x86-64-intel-host/cp2k.popt] 
Error 1
make[3]: *** 
[/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/exe/Linux-x86-64-intel-host/libcp2k_unittest.popt] 
Error 1

Here is my .popt arch file:
CC       = icc
CPP      =
FC       = mpiifort
LD       = mpiifort
AR       = ar -r

LIBXC_DIR = /home/aniruddha.dive/CP2K/LIBXC/install
LIBINT_DIR = /opt/apps/libint/1.1.4_2017-1-4
ELPA_LIB = /opt/apps/elpa/2016.05.003/lib
ELPA_INC = /opt/apps/elpa/2016.05.003/include/elpa_openmp-2016.05.003

CPPFLAGS =
DFLAGS   = -D__MKL -D__parallel -D__SCALAPACK -D__FFTW3 -D__LIBXC -D__ELPA3 
\
           -D__LIBINT \
           -I$(LIBXC_DIR)/include
CFLAGS   = $(DFLAGS)
MKLROOT = 
/opt/apps/intel/xe_2016_update3/compilers_and_libraries_2016.3.210/linux/mkl
FCFLAGS  = $(DFLAGS) -O2 -g -traceback -fpp -free \
           -I$(MKLROOT)/include -I$(MKLROOT)/include/fftw 
-I$(ELPA_INC)/modules -I$(ELPA_INC)/elpa
FCFLAGS2 = $(DFLAGS) -O0 -g -traceback -fpp -free \
           -I$(MKLROOT)/include -I$(MKLROOT)/include/fftw 
-I$(ELPA_INC)/modules -I$(ELPA_INC)/elpa
LDFLAGS  = $(FCFLAGS) -static-intel
LDFLAGS_C = $(FCFLAGS) -static-intel -nofor_main
LIBS    += $(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a \
         -Wl,--start-group  $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a \
         $(MKLROOT)/lib/intel64/libmkl_sequential.a \
         $(MKLROOT)/lib/intel64/libmkl_core.a \
         $(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a 
-Wl,--end-group \
         -lpthread -lm \
         -L$(LIBXC_DIR)/lib -lxcf90 -lxc \
         -L$(LIBINT_DIR)/lib/libderiv.a -L$(LIBINT_DIR)/lib/libint.a 
-lstdc++ \
         -L/opt/apps/elpa/2016.05.003/lib/libelpa_openmp.la 
-L/opt/apps/elpa/2016.05.003/lib/libelpa_openmp.a \
         -L/opt/apps/elpa/2016.05.003/lib/libelpa_openmp.so 
-L/opt/apps/elpa/2016.05.003/lib/libelpa_openmp.so.4 
-L/opt/apps/elpa/2016.05.003/lib/libelpa_openmp.so.4.2.0

# Required due to memory leak that occurs if high optimisations are used
mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
         $(FC) -c $(FCFLAGS2) $<

hfx_contraction_methods.o: hfx_contraction_methods.F
         $(FC) -c $(FCFLAGS2) $<

Kindly let me know where am I going wrong.

Regards,
Aniruddha M Dive
PhD Candidate
Washington State University
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