cp2k4.1 install on centos6.5
Alfio Lazzaro
alfio.... at gmail.com
Tue Apr 10 07:58:11 UTC 2018
We do support several compilers (GNU and Intel + others). However, the
libraries have to be compiled with the same compilers that you are using
for CP2K. Indeed, I see (sorry, I didn't get it in the first instance) that
you get this error message:
This module file was not generated by any release of this compiler.
Therefore it looks like the libraries were compiled with a different
compiler. Could you confirm that?
Regards,
Alfio
Il giorno martedì 10 aprile 2018 00:11:10 UTC+2, zhenrong li ha scritto:
>
>
> -
>
> 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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