cp2k4.1 install on centos6.5
Alfio Lazzaro
alfio.... at gmail.com
Wed Apr 25 05:35:13 UTC 2018
Thanks for reporting this.
In your arch file (first email) libxc directory is installed by the
toolchain under:
/opt/soft/cp2k-4.1/tools/toolchain/install/libxc
In your last update, you say that you are compiling libxc under
/opt/libxc/
Well, I don't know what's wrong there... the message says that libxc is
compiled in a different way, therefore I can assume that somehow you are
linking to the wrong libxc...
BTW, I use to compile libxc adding:
--enable-static=yes --enable-shared=no --enable-fortran=yes
Sorry, I cannot help you more...
Best regards,
Alfio
Il giorno mercoledì 25 aprile 2018 01:55:41 UTC+2, zhenrong li ha scritto:
>
>
> 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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