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?
>>
>
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