cp2k4.1 install on centos6.5

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Mon Apr 9 09:31:37 UTC 2018
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I installed the cp2k4.1 parallel version on centos6.5, using a one-click 
installation script, but when I went to compile cp2k4.1.， 
make -j 28 ARCH=Linux-x86-64-intel-host VERSION=psmp
I'm using Intel's compiler,parallel_studio_xe_2015, mpich3.2

*The following error was reported:*
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(37): error #7013: This module 
file was not generated by any release of this compiler.   [LIBXC_FUNCS_M]
  USE libxc_funcs_m,                   ONLY: XC_GGA_C_N12,&
------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(213): error #6457: This derived 
type name has not been declared.   [XC_F90_POINTER_T]
      TYPE(xc_f90_pointer_t), INTENT(IN) :: xc_info
-----------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(215): error #6683: A kind type 
parameter must be a compile-time constant.   [DP]
      REAL(KIND=dp), INTENT(IN)          :: sc
----------------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(226): error #6457: This derived 
type name has not been declared.   [XC_F90_POINTER_T]
      TYPE(xc_f90_pointer_t)             :: str ! this will hold a (char 
**) pointer
-----------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(403): error #6683: A kind type 
parameter must be a compile-time constant.   [DP]
      REAL(KIND=dp)                            :: rho, norm_drho, 
laplace_rho, &
----------------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(405): error #6683: A kind type 
parameter must be a compile-time constant.   [DP]
      REAL(KIND=dp), DIMENSION(:), &
----------------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(407): error #6683: A kind type 
parameter must be a compile-time constant.   [DP]
      REAL(KIND=dp), DIMENSION(:, :), &
----------------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(409): error #6457: This derived 
type name has not been declared.   [XC_F90_POINTER_T]
      TYPE(xc_f90_pointer_t)                   :: xc_func, xc_info
-----------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(504): error #6457: This derived 
type name has not been declared.   [XC_F90_POINTER_T]
      TYPE(xc_f90_pointer_t), INTENT(INOUT)              :: xc_func
-----------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(505): error #6457: This derived 
type name has not been declared.   [XC_F90_POINTER_T]
      TYPE(xc_f90_pointer_t), INTENT(IN)                 :: xc_info
-----------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(507): error #6683: A kind type 
parameter must be a compile-time constant.   [DP]
      REAL(KIND=dp), DIMENSION(*), INTENT(IN)            :: params
----------------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(37): error #6580: Name in 
only-list does not exist.   [XC_GGA_C_N12]
  USE libxc_funcs_m,                   ONLY: XC_GGA_C_N12,&
---------------------------------------------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(38): error #6580: Name in 
only-list does not exist.   [XC_GGA_C_N12_SX]
                                             XC_GGA_C_N12_SX,&
---------------------------------------------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(39): error #6580: Name in 
only-list does not exist.   [XC_GGA_K_FR_B88]
                                             XC_GGA_K_FR_B88,&
---------------------------------------------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(40): error #6580: Name in 
only-list does not exist.   [XC_GGA_K_LLP]
                                             XC_GGA_K_LLP,&
---------------------------------------------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(41): error #6580: Name in 
only-list does not exist.   [XC_GGA_K_THAKKAR]
                                             XC_GGA_K_THAKKAR,&
---------------------------------------------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(42): error #6580: Name in 
only-list does not exist.   [XC_GGA_X_B88]
                                             XC_GGA_X_B88,&
---------------------------------------------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(43): error #6580: Name in 
only-list does not exist.   [XC_GGA_X_HJS_B88]
                                             XC_GGA_X_HJS_B88,&
---------------------------------------------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(44): error #6580: Name in 
only-list does not exist.   [XC_GGA_X_HJS_B97X]
                                             XC_GGA_X_HJS_B97X,&
---------------------------------------------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(45): error #6580: Name in 
only-list does not exist.   [XC_GGA_X_HJS_PBE]
                                             XC_GGA_X_HJS_PBE,&
---------------------------------------------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(46): error #6580: Name in 
only-list does not exist.   [XC_GGA_X_HJS_PBE_SOL]
                                             XC_GGA_X_HJS_PBE_SOL,&
---------------------------------------------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(47): error #6580: Name in 
only-list does not exist.   [XC_GGA_X_LB]
                                             XC_GGA_X_LB,&
---------------------------------------------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(48): error #6580: Name in 
only-list does not exist.   [XC_GGA_X_MB88]
                                             XC_GGA_X_MB88,&
---------------------------------------------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(49): error #6580: Name in 
only-list does not exist.   [XC_GGA_X_N12]
                                             XC_GGA_X_N12,&
---------------------------------------------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(50): error #6580: Name in 
only-list does not exist.   [XC_GGA_X_OPTB88_VDW]
                                             XC_GGA_X_OPTB88_VDW,&
---------------------------------------------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(51): error #6580: Name in 
only-list does not exist.   [XC_GGA_X_WPBEH]
                                             XC_GGA_X_WPBEH,&
---------------------------------------------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(52): error #6580: Name in 
only-list does not exist.   [XC_HYB_GGA_XC_HJS_B88]
                                             XC_HYB_GGA_XC_HJS_B88,&
---------------------------------------------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(53): error #6580: Name in 
only-list does not exist.   [XC_HYB_GGA_XC_HJS_B97X]
                                             XC_HYB_GGA_XC_HJS_B97X,&
---------------------------------------------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(54): error #6580: Name in 
only-list does not exist.   [XC_HYB_GGA_XC_HJS_PBE]
                                             XC_HYB_GGA_XC_HJS_PBE,&
---------------------------------------------^
/opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F(55): error #6580: Name in 
only-list does not exist.   [XC_HYB_GGA_XC_HJS_PBE_SOL]
                                             XC_HYB_GGA_XC_HJS_PBE_SOL,&
---------------------------------------------^
/tmp/ifortaOOjgO.i(689): catastrophic error: Too many errors, exiting
compilation aborted for /opt/soft/cp2k-4.1/src/xc/xc_libxc_wrap.F (code 1)
make[3]: *** [xc_libxc_wrap.o] Error 1
make[3]: *** Waiting for unfinished jobs....
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv.F(78): error #7013: This 
module file was not generated by any release of this compiler.   [LIBXSMM]
    USE libxsmm,                           ONLY:  libxsmm_init
--------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv.F(92): error #6580: Name 
in only-list does not exist.   [LIBXSMM_FINALIZE]
    USE libxsmm,                           ONLY:  libxsmm_finalize
--------------------------------------------------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv_d.f90(163): error #7013: 
This module file was not generated by any release of this compiler.  
 [LIBXSMM]
    USE libxsmm,                           ONLY: libxsmm_function  => 
libxsmm_dmmfunction,&
--------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv_d.f90(175): error #6592: 
This symbol must be a defined parameter, an enumerator, or an argument of 
an inquiry function that evaluates to a compile-time constant.  
 [LIBXSMM_PREFETCH]
    INTEGER, PARAMETER :: LIBXSMM_DEFAULT_PREFETCH = LIBXSMM_PREFETCH
-----------------------------------------------------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv_d.f90(176): error #6592: 
This symbol must be a defined parameter, an enumerator, or an argument of 
an inquiry function that evaluates to a compile-time constant.  
 [LIBXSMM_FLAGS]
    INTEGER, PARAMETER :: LIBXSMM_DEFAULT_FLAGS = LIBXSMM_FLAGS
--------------------------------------------------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv_d.f90(197): error #6498: 
The use-name for this local-name is not defined.   [LIBXSMM_FUNCTION]
    TYPE(libxsmm_function)                    :: func
---------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv_s.f90(168): error #6580: 
Name in only-list does not exist.   [LIBXSMM_PREFETCH_NONE]
                                                 LIBXSMM_PREFETCH_NONE,&
-------------------------------------------------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv_s.f90(169): error #6580: 
Name in only-list does not exist.   [LIBXSMM_PREFETCH]
                                                 LIBXSMM_PREFETCH,&
-------------------------------------------------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv_s.f90(170): error #6580: 
Name in only-list does not exist.   [LIBXSMM_ROW_MAJOR]
                                                 LIBXSMM_ROW_MAJOR,&
-------------------------------------------------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv_s.f90(171): error #6580: 
Name in only-list does not exist.   [LIBXSMM_COL_MAJOR]
                                                 LIBXSMM_COL_MAJOR,&
-------------------------------------------------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv_s.f90(172): error #6580: 
Name in only-list does not exist.   [LIBXSMM_MAX_MNK]
                                                 LIBXSMM_MAX_MNK,&
-------------------------------------------------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv_s.f90(173): error #6580: 
Name in only-list does not exist.   [LIBXSMM_FLAGS]
                                                 LIBXSMM_FLAGS
-------------------------------------------------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv_s.f90(175): error #6592: 
This symbol must be a defined parameter, an enumerator, or an argument of 
an inquiry function that evaluates to a compile-time constant.  
 [LIBXSMM_PREFETCH]
    INTEGER, PARAMETER :: LIBXSMM_DEFAULT_PREFETCH = LIBXSMM_PREFETCH
-----------------------------------------------------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv_s.f90(176): error #6592: 
This symbol must be a defined parameter, an enumerator, or an argument of 
an inquiry function that evaluates to a compile-time constant.  
 [LIBXSMM_FLAGS]
    INTEGER, PARAMETER :: LIBXSMM_DEFAULT_FLAGS = LIBXSMM_FLAGS
--------------------------------------------------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv_s.f90(197): error #6498: 
The use-name for this local-name is not defined.   [LIBXSMM_FUNCTION]
    TYPE(libxsmm_function)                    :: func
---------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv.F(78): error #6580: Name 
in only-list does not exist.   [LIBXSMM_INIT]
    USE libxsmm,                           ONLY:  libxsmm_init
--------------------------------------------------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv_d.f90(202): error #6404: 
This name does not have a type, and must have an explicit type.  
 [LIBXSMM_COL_MAJOR]
    IF(.NOT.(LIBXSMM_COL_MAJOR/=0 .AND. LIBXSMM_ROW_MAJOR==0))CALL 
cp__a("dbcsr/mm/dbcsr_mm_hostdrv.F",202)
-------------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv_d.f90(202): error #6404: 
This name does not have a type, and must have an explicit type.  
 [LIBXSMM_ROW_MAJOR]
    IF(.NOT.(LIBXSMM_COL_MAJOR/=0 .AND. LIBXSMM_ROW_MAJOR==0))CALL 
cp__a("dbcsr/mm/dbcsr_mm_hostdrv.F",202)
----------------------------------------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv_d.f90(211): error #6404: 
This name does not have a type, and must have an explicit type.  
 [LIBXSMM_MAX_MNK]
       IF(threshold > LIBXSMM_MAX_MNK) THEN
----------------------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv_d.f90(217): error #6498: 
The use-name for this local-name is not defined.   [LIBXSMM_DISPATCH]
          CALL libxsmm_dispatch(func, &
---------------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv_d.f90(221): error #6498: 
The use-name for this local-name is not defined.   [LIBXSMM_AVAILABLE]
          IF (libxsmm_available(func)) THEN
--------------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv_d.f90(221): error #6341: A 
logical data type is required in this context.   [LIBXSMM_AVAILABLE]
          IF (libxsmm_available(func)) THEN
--------------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv_d.f90(236): error #6404: 
This name does not have a type, and must have an explicit type.  
 [LIBXSMM_PREFETCH_NONE]
                IF (LIBXSMM_DEFAULT_PREFETCH /= LIBXSMM_PREFETCH_NONE) THEN
------------------------------------------------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv_d.f90(237): error #6498: 
The use-name for this local-name is not defined.   [LIBXSMM_CALL]
                   CALL libxsmm_call(func, &
------------------------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv_d.f90(242): error #6498: 
The use-name for this local-name is not defined.   [LIBXSMM_CALL]
                   CALL libxsmm_call(func, &
------------------------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv_d.f90(252): error #6498: 
The use-name for this local-name is not defined.   [LIBXSMM_CALL]
                CALL libxsmm_call(func, &
---------------------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv_d.f90(257): error #6498: 
The use-name for this local-name is not defined.   [LIBXSMM_CALL]
                CALL libxsmm_call(func, &
---------------------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv_d.f90(282): error #6498: 
The use-name for this local-name is not defined.   [LIBXSMM_GEMM]
          CALL libxsmm_gemm(m=m, n=n, k=k, a=a_ptr, b=b_ptr, c=c_ptr, &
---------------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv_d.f90(168): error #6580: 
Name in only-list does not exist.   [LIBXSMM_PREFETCH_NONE]
                                                 LIBXSMM_PREFETCH_NONE,&
-------------------------------------------------^
/opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv_d.f90(169): error #6580: 
Name in only-list does not exist.   [LIBXSMM_PREFETCH]
                                                 LIBXSMM_PREFETCH,&
-------------------------------------------------^
/tmp/iforttMGWTQ.i(1256): catastrophic error: Too many errors, exiting
compilation aborted for /opt/soft/cp2k-4.1/src/dbcsr/mm/dbcsr_mm_hostdrv.F 
(code 1)
make[3]: *** [dbcsr_mm_hostdrv.o] Error 1
make[2]: *** [all] Error 2
make[1]: *** [psmp] Error 2
make: *** [all] Error 2



   - 
   
   This is my arch file configuration:
   
# Arch file targeting Linux 64-bit using the Intel tool chain
#
PERL     = perl
CPP      = #cpp
AR       = xiar -r

# LIBINT: configure, build, and install
# Version 1.1.5 (tested)
#
# $ env \
#   AR=xiar \
#   FC=ifort F77=ifort F90=ifort FCFLAGS="-O2 -xHost -ipo" \
#   CC=icc CFLAGS="-O2 -xHost -ipo" \
#   CXX=icpc CXXFLAGS="-O2 -xHost -ipo" \
#   ./configure --prefix=$HOME/libint \
#     --with-cc-optflags="-O2 -xHost -ipo" \
#     --with-cxx-optflags="-O2 -xHost -ipo" \
#     --with-libint-max-am=5 \
#     --with-libderiv-max-am1=4
# $ make
# $ make install
# $ make realclean
#
LIBINTROOT = /opt/soft/cp2k-4.1/tools/toolchain/install/libint

# LIBXC: configure, build, and install
# Version 2.2.2 (tested)
#
# $ env \
#   AR=xiar \
#   FC=ifort F77=ifort F90=ifort FCFLAGS="-O2 -xHost -ipo" \
#   CC=icc CFLAGS="-O2 -xHost -ipo" \
#   ./configure --prefix=$HOME/libxc
# $ make
# $ make install
# $ make clean
#
LIBXCROOT = /opt/soft/cp2k-4.1/tools/toolchain/install/libxc

# LIBXSMM: cp2k/tools/build_libsmm/libxsmm or https://github.com/hfp/libxsmm
# Please note that CP2K redistributes LIBXSMM and allows to build LIBXSMM
# according to an auto-tuning process. Defining LIBXSMMROOT may interfere
# with CP2K's version of LIBXSMM. To offload work to LIBXSMM 
(DBCSR/ACC/MIC),
# define the preprocessor symbol CP2K_DBCSR_ACC_MIC_USE_LIBXSMM
# (cp2k/src/dbcsr/libsmm_acc/libmicsmm/libmicsmm_config.h).
#
# $ make ROW_MAJOR=0 \
#   INDICES_M="$(echo $(seq 1 24))" \
#   INDICES_N="$(echo $(seq 1 24))" \
#   INDICES_K="$(echo $(seq 1 24))"
# $ make clean
#
LIBXSMMROOT = /opt/soft/cp2k-4.1/tools/toolchain/install/libxsmm

# LIBXSTREAM: cp2k/src/acc/mic/libxstream or 
https://github.com/hfp/libxstream
# Please note that CP2K redistributes a tested version of LIBXSTREAM.
#
# $ make
# $ make clean

LIBXSTREAMROOT = /opt/soft/cp2k-4.1/tools/mic/libxstream

# Diagnostic message to be turned off
DIAG_DISABLE = 8290,8291,10010,10212,11060

# DEFAULTS
#
ifeq (,$(PAR))
  PAR := 2
endif
ifeq (,$(SMP))
  SMP := 1
endif
ifeq (,$(ACC))
  ACC := 1
endif
ifeq (,$(MIC))
  MIC := 1
endif
ifeq (,$(ATTRIBUTE))
  ATTRIBUTE := mic
endif
ifeq (,$(MKL))
  MKL := 2
endif
ifeq (,$(MKL_STATIC))
  MKL_STATIC := 1
endif
ifeq (1,$(MKL_DIRECT))
  MKL_STATIC := 1
  # always using MKL_DIRECT_CALL_SEQ since it is nested
  DFLAGS += -DMKL_DIRECT_CALL_SEQ
endif
ifeq (,$(OCL))
  OCL := 0
endif
ifeq (,$(DBG))
  DBG := 0
endif

CPPFLAGS  := $(NULL)
CXXFLAGS  := -diag-disable $(DIAG_DISABLE) -std=c++0x
CFLAGS    := -diag-disable $(DIAG_DISABLE)
FCFLAGS   := -diag-disable $(DIAG_DISABLE) -free -fpp -heap-arrays 64
LDFLAGS   := -diag-disable $(DIAG_DISABLE)
LDFLAGS_C := -diag-disable $(DIAG_DISABLE) -nofor_main
OPTFLAGS  := $(NULL)

ifeq (0,$(DBG))
  OPTFLAGS  += -O2
  OPTFLAGS  += -xHost
  DFLAGS    += -DNDEBUG

  CXXFLAGS  += -fp-model precise #-fno-alias -ansi-alias
  CFLAGS    += -fp-model precise #-fno-alias -ansi-alias
  FCFLAGS   += -fp-model source
  LDFLAGS   += #

  ifeq (1,$(IPO))
    OPTFLAGS += -ipo-separate
  endif
else
  OPTFLAGS  += -O0 -g -traceback
  ifeq (2,$(DBG))
    FCFLAGS   += -fpe0 # debugging NaNs
  endif
endif

ifneq (0,$(PAR))
  CXX = mpiicpc
  CC  = mpiicc
  FC  = mpiifort
  LD  = mpiifort
  DFLAGS += -D__parallel -D__BLACS -D__SCALAPACK
  ifneq (1,$(PAR))
    DFLAGS += -D__SCALAPACK2
  endif
else
  CXX = icpc
  CC  = icc
  FC  = ifort
  LD  = ifort
endif

ifneq (0,$(SMP))
  OPTFLAGS += -openmp
endif

ifneq (,$(LIBINTROOT))
  DFLAGS  += -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5
  IFLAGS  += -I$(LIBINTROOT)/include
  LIBS    += $(LIBINTROOT)/lib/libderiv.a $(LIBINTROOT)/lib/libint.a
endif

ifneq (,$(LIBXCROOT))
  DFLAGS  += -D__LIBXC
  IFLAGS  += -I$(LIBXCROOT)/include
  LIBS    += $(LIBXCROOT)/lib/libxcf90.a $(LIBXCROOT)/lib/libxc.a
endif

ifneq (,$(LIBXSTREAMROOT))
  DFLAGS  += -D__LIBXSTREAM
  IFLAGS  += -I$(LIBXSTREAMROOT)/include
else
  DFLAGS  += -D__LIBXSTREAM
  IFLAGS  += -I$(SRCDIR)/acc/mic/libxstream/include
endif

###########################elpa#######################################
  DFLAGS  += -D__ELPA=201605
  IFLAGS  += 
-I/opt/soft/cp2k-4.1/tools/toolchain/install/elpa-2016.05.003/include/elpa_openmp-2016.05.003/elpa
  IFLAGS  += 
-I/opt/soft/cp2k-4.1/tools/toolchain/install/elpa-2016.05.003/include/elpa_openmp-2016.05.003/modules
  LIBS    += 
/opt/soft/cp2k-4.1/tools/toolchain/install/elpa-2016.05.003/lib/libelpa_openmp.a

##########################libxsmm####################################
  DFLAGS  += -D__LIBXSMM
  IFLAGS  += -I/opt/soft/cp2k-4.1/tools/toolchain/install/libxsmm/include
  LIBS    += 
/opt/soft/cp2k-4.1/tools/toolchain/install/libxsmm/lib/libxsmm.a 
/opt/soft/cp2k-4.1/tools/toolchain/install/libxsmm/lib/libxsmmext.a 
/opt/soft/cp2k-4.1/tools/toolchain/install/libxsmm/lib/libxsmmf.a

######################################################################
  DFLAGS += -D_GRID_CORE=5
  DFLAGS += -D_PILAENV_BLOCKSIZE=128

ifneq (0,$(ACC))
  DFLAGS += -D__ACC -D__DBCSR_ACC

  ifneq (,$(LIBXSMMROOT))
    DFLAGS  += -D__LIBXSMM
    IFLAGS  += -I$(LIBXSMMROOT)/include
    #MIC_CXFLAGS += 
-offload-option,mic,compiler,"-Wl,$(LIBXSMMROOT)/lib/mic/libxsmm.a"
    #MIC_CCFLAGS += 
-offload-option,mic,compiler,"-Wl,$(LIBXSMMROOT)/lib/mic/libxsmm.a"
    #MIC_FCFLAGS += 
-offload-option,mic,compiler,"-Wl,$(LIBXSMMROOT)/lib/mic/libxsmm.a"
    MIC_LDFLAGS += -offload-option,mic,ld,"$(LIBXSMMROOT)/lib/mic/libxsmm.a"
  endif

  ifeq (0,$(OCL))
    DFLAGS += -D__ACC_MIC
    ifeq (0,$(MIC))
      OPTFLAGS += -no-offload
    else # also true if MIC is not defined
      #OPTFLAGS += -offload=mandatory
      # enable OpenMP for MIC regardless of wether SMP is enabled or not
      MIC_CXFLAGS += -offload-option,mic,compiler,"-openmp"
      MIC_CCFLAGS += -offload-option,mic,compiler,"-openmp"
      MIC_FCFLAGS += -offload-option,mic,compiler,"-openmp"
      MIC_LDFLAGS += -offload-option,mic,ld,"--no-undefined"
      ifneq (,$(ATTRIBUTE))
        MIC_CXFLAGS += -offload-attribute-target=$(ATTRIBUTE)
        MIC_CCFLAGS += -offload-attribute-target=$(ATTRIBUTE)
        #MIC_FCFLAGS += -offload-attribute-target=$(ATTRIBUTE)
      endif
    endif
  else
    DFLAGS  += -D__OPENCL -D__USE_INTEL_CL
    LIBS    += -L/usr/lib64 -lOpenCL -lrt
  endif
endif

ifneq (1,$(MKL))
  ifneq (0,$(MKL)) # smp
    DFLAGS  += -D__MKL -D__FFTSG -D__FFTW3
    IFLAGS  +=-I$(MKLROOT)/include -I$(MKLROOT)/include/fftw 
-I${MKLROOT}/include/intel64/lp64
    ifneq (1,$(MKL_STATIC))
      LIBS += -L$(MKLROOT)/lib/intel64
      ifneq (0,$(PAR))
        MIC_LDFLAGS += -offload-option,mic,ld,"-L$(MKLROOT)/lib/mic 
-lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_core -lmkl_intel_thread 
-lmkl_blacs_intelmpi_lp64"
        LIBS += -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_core 
-lmkl_intel_thread -lmkl_blacs_intelmpi_lp64
      else
        MIC_LDFLAGS += -offload-option,mic,ld,"-L$(MKLROOT)/lib/mic 
-lmkl_intel_lp64 -lmkl_core -lmkl_intel_thread"
        LIBS += -lmkl_intel_lp64 -lmkl_core -lmkl_intel_thread
      endif
    else # static
      ifneq (0,$(PAR))
        MIC_LDFLAGS += -offload-option,mic,ld," \
          $(MKLROOT)/lib/mic/libmkl_scalapack_lp64.a \
          --start-group \
            $(MKLROOT)/lib/mic/libmkl_intel_lp64.a \
            $(MKLROOT)/lib/mic/libmkl_core.a \
            $(MKLROOT)/lib/mic/libmkl_intel_thread.a \
          --end-group \
          $(MKLROOT)/lib/mic/libmkl_blacs_intelmpi_lp64.a"
        LIBS += \
           ${MKLROOT}/lib/intel64/libmkl_blas95_lp64.a \
           ${MKLROOT}/lib/intel64/libmkl_lapack95_lp64.a \
           ${MKLROOT}/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group 
\
           ${MKLROOT}/lib/intel64/libmkl_cdft_core.a \
           ${MKLROOT}/lib/intel64/libmkl_intel_lp64.a \
           ${MKLROOT}/lib/intel64/libmkl_intel_thread.a \
           ${MKLROOT}/lib/intel64/libmkl_core.a \
           ${MKLROOT}/lib/intel64/libmkl_blacs_intelmpi_lp64.a 
-Wl,--end-group -liomp5 -lpthread -lm -ldl
#          $(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a \
#          -Wl,--start-group \
#            $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a \
#            $(MKLROOT)/lib/intel64/libmkl_core.a \
#            $(MKLROOT)/lib/intel64/libmkl_intel_thread.a \
#          -Wl,--end-group \
#          $(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a
      else
        MIC_LDFLAGS += -offload-option,mic,ld," \
          --start-group \
            $(MKLROOT)/lib/mic/libmkl_intel_lp64.a \
            $(MKLROOT)/lib/mic/libmkl_core.a \
            $(MKLROOT)/lib/mic/libmkl_intel_thread.a \
          --end-group"
        LIBS += \
          -Wl,--start-group \
            $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a \
            $(MKLROOT)/lib/intel64/libmkl_core.a \
            $(MKLROOT)/lib/intel64/libmkl_intel_thread.a \
          -Wl,--end-group
      endif
    endif
    ifeq (0,$(SMP))
      MIC_LDFLAGS += -offload-option,mic,ld,"-liomp5"
      LIBS += -liomp5
    endif
    MIC_LDFLAGS += -offload-option,mic,ld,"-lpthread -lm"
    LIBS += -lpthread -lm
  endif
else # sequential
  DFLAGS  += -D__MKL -D__FFTSG -D__FFTW3
  IFLAGS  +=-I$(MKLROOT)/include -I$(MKLROOT)/include/fftw 
-I${MKLROOT}/include/intel64/lp64
  ifneq (1,$(MKL_STATIC))
    LIBS += -L$(MKLROOT)/lib/intel64
    ifneq (0,$(PAR))
      MIC_LDFLAGS += -offload-option,mic,ld,"-L$(MKLROOT)/lib/mic 
-lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential 
-lmkl_blacs_intelmpi_lp64"
      LIBS += -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_core 
-lmkl_sequential -lmkl_blacs_intelmpi_lp64
    else
      MIC_LDFLAGS += -offload-option,mic,ld,"-L$(MKLROOT)/lib/mic 
-lmkl_intel_lp64 -lmkl_core -lmkl_sequential"
      LIBS += -lmkl_intel_lp64 -lmkl_core -lmkl_sequential
    endif
  else # static
    ifneq (0,$(PAR))
      MIC_LDFLAGS += -offload-option,mic,ld," \
        $(MKLROOT)/lib/mic/libmkl_scalapack_lp64.a
        --start-group \
          $(MKLROOT)/lib/mic/libmkl_intel_lp64.a \
          $(MKLROOT)/lib/mic/libmkl_core.a \
          $(MKLROOT)/lib/mic/libmkl_sequential.a \
        --end-group \
        $(MKLROOT)/lib/mic/libmkl_blacs_intelmpi_lp64.a"
      LIBS += \
           ${MKLROOT}/lib/intel64/libmkl_blas95_lp64.a \
           ${MKLROOT}/lib/intel64/libmkl_lapack95_lp64.a \
           ${MKLROOT}/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group 
\
           ${MKLROOT}/lib/intel64/libmkl_cdft_core.a \
           ${MKLROOT}/lib/intel64/libmkl_intel_lp64.a \
           ${MKLROOT}/lib/intel64/libmkl_intel_thread.a \
           ${MKLROOT}/lib/intel64/libmkl_core.a \
           ${MKLROOT}/lib/intel64/libmkl_blacs_intelmpi_lp64.a 
-Wl,--end-group -liomp5 -lpthread -lm -ldl
#        $(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a
#        -Wl,--start-group \
#          $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a \
#          $(MKLROOT)/lib/intel64/libmkl_core.a \
#          $(MKLROOT)/lib/intel64/libmkl_sequential.a \
#        -Wl,--end-group \
#        $(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a
    else
      MIC_LDFLAGS += -offload-option,mic,ld," \
        --start-group \
          $(MKLROOT)/lib/mic/libmkl_intel_lp64.a \
          $(MKLROOT)/lib/mic/libmkl_core.a \
          $(MKLROOT)/lib/mic/libmkl_sequential.a \
        --end-group"
      MKL_LIBS = \
        -Wl,--start-group \
          $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a \
          $(MKLROOT)/lib/intel64/libmkl_core.a \
          $(MKLROOT)/lib/intel64/libmkl_sequential.a \
        -Wl,--end-group
    endif
  endif
  MIC_LDFLAGS += -offload-option,mic,ld,"-lpthread -lm"
  LIBS += -lpthread -lm
endif

DFLAGS  += -D__INTEL -D__HAS_ISO_C_BINDING -D__USE_CP2K_TRACE
#IFLAGS  += # general include paths

# Define __INTEL_COMPILER in case of external preprocessing because some 
source (pw/fft/fftw3_lib.F)
# toggles code using this symbol, but of course the cpp preprocessor is not 
defining this symbol.
CPPFLAGS  += #-C $(IFLAGS) $(DFLAGS) -D__INTEL_COMPILER -P -traditional

CXXFLAGS  += $(OPTFLAGS) $(DFLAGS) $(IFLAGS)
CFLAGS    += $(OPTFLAGS) $(DFLAGS) $(IFLAGS)
FCFLAGS   += $(OPTFLAGS) $(DFLAGS) $(IFLAGS)
LDFLAGS   += $(OPTFLAGS)

LIBS += -lstdc++
ifneq (0,$(ACC))
  ifneq (0,$(MIC))
    LIBS      += $(MIC_LDFLAGS)
    CXXFLAGS  += $(MIC_CXFLAGS)
    CFLAGS    += $(MIC_CCFLAGS)
    FCFLAGS   += $(MIC_FCFLAGS)
    #LDFLAGS   += $(MIC_LDFLAGS)
  endif
endif

thermostat_utils.o: thermostat_utils.F
$(FC) -c $(FCFLAGS) -O1 $<

mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
$(FC) -c $(FCFLAGS) -O0 $<

qs_vxc_atom.o: qs_vxc_atom.F
$(FC) -c $(FCFLAGS) -O1 $<

process.o: process.cpp
$(CXX) -c $(CXXFLAGS) -O1 $<

transpose.o: transpose.cpp
$(CXX) -c $(CXXFLAGS) -O1 $<


   - 
   
   How can I solve this problem?
   - 
   
   Thank you in advance
   
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