cp2k4.1 install on centos6.5

zhenrong li tears... at gmail.com
Mon Apr 9 22:11:09 UTC 2018


   
   - 
   
   I'm setting the path right.
   
May I ask if cp2k is required for the GCC version?
在 2018年4月9日星期一 UTC+8下午9:56:30,Alfio Lazzaro写道:
>
> Hello,
> I'm not sure where the problem is... Is there any reason why you want to 
> use CP2K 4.1 and not 5.1?
> Anyway, the message error says that libxc is somehow not installed.
>
> From your arch file, I see that you are using:
>
> LIBXCROOT = /opt/soft/cp2k-4.1/tools/toolchain/install/libxc
> ifneq (,$(LIBXCROOT))
>   DFLAGS  += -D__LIBXC
>   IFLAGS  += -I$(LIBXCROOT)/include
>   LIBS    += $(LIBXCROOT)/lib/libxcf90.a $(LIBXCROOT)/lib/libxc.a
> endif
>
> Could you double-check that the library and includes are there?
>
> Alfio
>
>
>
>
> Il giorno lunedì 9 aprile 2018 11:38:41 UTC+2, zhenrong li ha scritto:
>>
>>
>>
>> 在 2018年4月9日星期一 UTC+8下午5:31:37,tear... at gmail.com写道:
>>>
>>> I installed the cp2k4.1 parallel version on centos6.5, I use the 
>>> install_cp2k_toolchain. Sh, 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
>>>    
>>>  In addition, I use the install_cp2k_toolchain. Sh, which is executed 
>> by mpich3.2. Is it possible that this is the reason?
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180409/8267e3cb/attachment.htm>


More information about the CP2K-user mailing list