cp2k4.1 install on centos6.5
zhenrong li
tears... at gmail.com
Tue Apr 24 23:55:41 UTC 2018
Now, when I change to cp2k5.1, I will also report this error. I don't make
any errors when I compile libxcc. When I comment out libxc in the makefile,
I won't make a mistake. Here is my command to compile libxc.
./configure --prefix=/opt/libxc/ FC=ifort FCFLAGS="-O3 -xHost " CC=icc CFLAGS="-O3
-xHost "
在 2018年4月9日星期一 UTC+8下午5:31:37，zhenrong li写道：
>
> 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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