cp2k4.1 install on centos6.5

Alfio Lazzaro alfio.... at gmail.com
Mon Apr 9 15:56:30 CEST 2018


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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