<div dir="ltr"><ul data-v-818c6560="" style="box-sizing: border-box; padding: 0px; color: rgb(46, 48, 51); font-family: Arial, "Microsoft YaHei", "\\5FAE软雅黑", "\\5B8B体", "Malgun Gothic", Meiryo, sans-serif; font-size: 14px; font-variant-numeric: normal; font-variant-east-asian: normal; line-height: 14px;"><li data-v-818c6560="" style="box-sizing: border-box; margin: 0px 0px 10px; padding: 0px; list-style: none;"><p data-v-818c6560="" data-group="1-1" class="src" style="box-sizing: border-box; color: rgb(102, 102, 102); line-height: 20px;">I'm setting the path right.</p></li></ul><span style="color: rgb(51, 51, 51); font-family: Arial, "Microsoft YaHei", "\\5FAE软雅黑", "\\5B8B体", "Malgun Gothic", Meiryo, sans-serif; font-size: 14px; font-variant-numeric: normal; font-variant-east-asian: normal; line-height: 26px;">May I ask if cp2k is required for the GCC version?</span><br>在 2018年4月9日星期一 UTC+8下午9:56:30，Alfio Lazzaro写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hello,<div>I'm not sure where the problem is... Is there any reason why you want to use CP2K 4.1 and not 5.1?</div><div>Anyway, the message error says that libxc is somehow not installed.</div><div><br></div><div>From your arch file, I see that you are using:</div><div><br></div><div>LIBXCROOT = /opt/soft/cp2k-4.1/tools/<wbr>toolchain/install/libxc<br></div><div><div>ifneq (,$(LIBXCROOT))</div><div> DFLAGS += -D__LIBXC</div><div> IFLAGS += -I$(LIBXCROOT)/include</div><div> LIBS += $(LIBXCROOT)/lib/libxcf90.a $(LIBXCROOT)/lib/libxc.a</div><div>endif</div></div><div><br></div><div>Could you double-check that the library and includes are there?</div><div><br></div><div>Alfio</div><div><br></div><div><br></div><div><br><br>Il giorno lunedì 9 aprile 2018 11:38:41 UTC+2, zhenrong li ha scritto:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><br><br>在 2018年4月9日星期一 UTC+8下午5:31:37，<a>tears...@gmail.<wbr>com</a>写道：<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><span style="color:rgb(51,51,51);font-family:Arial,"Microsoft YaHei","\005fae\008f6f\0096c5\009ed1","\005b8b\004f53","Malgun Gothic",Meiryo,sans-serif;font-size:14px;line-height:26px">I installed the cp2k4.1 parallel version on centos6.5, <span style="font-family:Arial,"Microsoft YaHei","\005fae\008f6f\0096c5\009ed1","\005b8b\004f53","Malgun Gothic",Meiryo,sans-serif;line-height:26px">I use the install_cp2k_toolchain. Sh</span>, but when I went to compile cp2k4.1.，</span><font color="#333333" face="Arial, Microsoft YaHei, \\5FAE软雅黑, \\5B8B体, Malgun Gothic, Meiryo, sans-serif"><span style="font-size:14px"> </span></font><div><font color="#333333" face="Arial, Microsoft YaHei, \\5FAE软雅黑, \\5B8B体, Malgun Gothic, Meiryo, sans-serif"><span style="font-size:14px">make -j 28 ARCH=Linux-x86-64-intel-host VERSION=psmp</span></font></div><div><span style="color:rgb(51,51,51);font-family:Arial,"Microsoft YaHei","\005fae\008f6f\0096c5\009ed1","\005b8b\004f53","Malgun Gothic",Meiryo,sans-serif;font-size:14px;line-height:26px">I'm using Intel's compiler,parallel_studio_xe_<wbr>2015, mpich3.2</span><font color="#333333" face="Arial, Microsoft YaHei, \\5FAE软雅黑, \\5B8B体, Malgun Gothic, Meiryo, sans-serif"><span style="font-size:14px"><br></span></font></div><div><font color="#333333" face="Arial, Microsoft YaHei, \\5FAE软雅黑, \\5B8B体, Malgun Gothic, Meiryo, sans-serif"><span style="font-size:14px"><br></span></font></div><div><span style="color:rgb(102,102,102)"><font face="ms song, monospace" size="4"><b>The following error was reported:</b></font></span><br></div><div><div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(37): error #7013: This module file was not generated by any release of this compiler. [LIBXC_FUNCS_M]</div><div> USE libxc_funcs_m, ONLY: XC_GGA_C_N12,&</div><div>------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(213): error #6457: This derived type name has not been declared. [XC_F90_POINTER_T]</div><div> TYPE(xc_f90_pointer_t), INTENT(IN) :: xc_info</div><div>-----------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(215): error #6683: A kind type parameter must be a compile-time constant. [DP]</div><div> REAL(KIND=dp), INTENT(IN) :: sc</div><div>----------------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(226): error #6457: This derived type name has not been declared. [XC_F90_POINTER_T]</div><div> TYPE(xc_f90_pointer_t) :: str ! this will hold a (char **) pointer</div><div>-----------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(403): error #6683: A kind type parameter must be a compile-time constant. [DP]</div><div> REAL(KIND=dp) :: rho, norm_drho, laplace_rho, &</div><div>----------------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(405): error #6683: A kind type parameter must be a compile-time constant. [DP]</div><div> REAL(KIND=dp), DIMENSION(:), &</div><div>----------------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(407): error #6683: A kind type parameter must be a compile-time constant. [DP]</div><div> REAL(KIND=dp), DIMENSION(:, :), &</div><div>----------------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(409): error #6457: This derived type name has not been declared. [XC_F90_POINTER_T]</div><div> TYPE(xc_f90_pointer_t) :: xc_func, xc_info</div><div>-----------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(504): error #6457: This derived type name has not been declared. [XC_F90_POINTER_T]</div><div> TYPE(xc_f90_pointer_t), INTENT(INOUT) :: xc_func</div><div>-----------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(505): error #6457: This derived type name has not been declared. [XC_F90_POINTER_T]</div><div> TYPE(xc_f90_pointer_t), INTENT(IN) :: xc_info</div><div>-----------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(507): error #6683: A kind type parameter must be a compile-time constant. [DP]</div><div> REAL(KIND=dp), DIMENSION(*), INTENT(IN) :: params</div><div>----------------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(37): error #6580: Name in only-list does not exist. [XC_GGA_C_N12]</div><div> USE libxc_funcs_m, ONLY: XC_GGA_C_N12,&</div><div>------------------------------<wbr>---------------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(38): error #6580: Name in only-list does not exist. [XC_GGA_C_N12_SX]</div><div> XC_GGA_C_N12_SX,&</div><div>------------------------------<wbr>---------------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(39): error #6580: Name in only-list does not exist. [XC_GGA_K_FR_B88]</div><div> XC_GGA_K_FR_B88,&</div><div>------------------------------<wbr>---------------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(40): error #6580: Name in only-list does not exist. [XC_GGA_K_LLP]</div><div> XC_GGA_K_LLP,&</div><div>------------------------------<wbr>---------------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(41): error #6580: Name in only-list does not exist. [XC_GGA_K_THAKKAR]</div><div> XC_GGA_K_THAKKAR,&</div><div>------------------------------<wbr>---------------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(42): error #6580: Name in only-list does not exist. [XC_GGA_X_B88]</div><div> XC_GGA_X_B88,&</div><div>------------------------------<wbr>---------------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(43): error #6580: Name in only-list does not exist. [XC_GGA_X_HJS_B88]</div><div> XC_GGA_X_HJS_B88,&</div><div>------------------------------<wbr>---------------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(44): error #6580: Name in only-list does not exist. [XC_GGA_X_HJS_B97X]</div><div> XC_GGA_X_HJS_B97X,&</div><div>------------------------------<wbr>---------------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(45): error #6580: Name in only-list does not exist. [XC_GGA_X_HJS_PBE]</div><div> XC_GGA_X_HJS_PBE,&</div><div>------------------------------<wbr>---------------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(46): error #6580: Name in only-list does not exist. [XC_GGA_X_HJS_PBE_SOL]</div><div> XC_GGA_X_HJS_PBE_SOL,&</div><div>------------------------------<wbr>---------------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(47): error #6580: Name in only-list does not exist. [XC_GGA_X_LB]</div><div> XC_GGA_X_LB,&</div><div>------------------------------<wbr>---------------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(48): error #6580: Name in only-list does not exist. [XC_GGA_X_MB88]</div><div> XC_GGA_X_MB88,&</div><div>------------------------------<wbr>---------------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(49): error #6580: Name in only-list does not exist. [XC_GGA_X_N12]</div><div> XC_GGA_X_N12,&</div><div>------------------------------<wbr>---------------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(50): error #6580: Name in only-list does not exist. [XC_GGA_X_OPTB88_VDW]</div><div> XC_GGA_X_OPTB88_VDW,&</div><div>------------------------------<wbr>---------------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(51): error #6580: Name in only-list does not exist. [XC_GGA_X_WPBEH]</div><div> XC_GGA_X_WPBEH,&</div><div>------------------------------<wbr>---------------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(52): error #6580: Name in only-list does not exist. [XC_HYB_GGA_XC_HJS_B88]</div><div> XC_HYB_GGA_XC_HJS_B88,&</div><div>------------------------------<wbr>---------------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(53): error #6580: Name in only-list does not exist. [XC_HYB_GGA_XC_HJS_B97X]</div><div> XC_HYB_GGA_XC_HJS_B97X,&</div><div>------------------------------<wbr>---------------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(54): error #6580: Name in only-list does not exist. [XC_HYB_GGA_XC_HJS_PBE]</div><div> XC_HYB_GGA_XC_HJS_PBE,&</div><div>------------------------------<wbr>---------------^</div><div>/opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F(55): error #6580: Name in only-list does not exist. [XC_HYB_GGA_XC_HJS_PBE_SOL]</div><div> XC_HYB_GGA_XC_HJS_PBE_SOL,&</div><div>------------------------------<wbr>---------------^</div><div>/tmp/ifortaOOjgO.i(689): catastrophic error: Too many errors, exiting</div><div>compilation aborted for /opt/soft/cp2k-4.1/src/xc/xc_<wbr>libxc_wrap.F (code 1)</div><div>make[3]: *** [xc_libxc_wrap.o] Error 1</div><div>make[3]: *** Waiting for unfinished jobs....</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv.F(78): error #7013: This module file was not generated by any release of this compiler. [LIBXSMM]</div><div> USE libxsmm, ONLY: libxsmm_init</div><div>--------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv.F(92): error #6580: Name in only-list does not exist. [LIBXSMM_FINALIZE]</div><div> USE libxsmm, ONLY: libxsmm_finalize</div><div>------------------------------<wbr>--------------------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv_d.f90(163)<wbr>: error #7013: This module file was not generated by any release of this compiler. [LIBXSMM]</div><div> USE libxsmm, ONLY: libxsmm_function => libxsmm_dmmfunction,&</div><div>--------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv_d.f90(175)<wbr>: 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]</div><div> INTEGER, PARAMETER :: LIBXSMM_DEFAULT_PREFETCH = LIBXSMM_PREFETCH</div><div>------------------------------<wbr>-----------------------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv_d.f90(176)<wbr>: 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]</div><div> INTEGER, PARAMETER :: LIBXSMM_DEFAULT_FLAGS = LIBXSMM_FLAGS</div><div>------------------------------<wbr>--------------------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv_d.f90(197)<wbr>: error #6498: The use-name for this local-name is not defined. [LIBXSMM_FUNCTION]</div><div> TYPE(libxsmm_function) :: func</div><div>---------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv_s.f90(168)<wbr>: error #6580: Name in only-list does not exist. [LIBXSMM_PREFETCH_NONE]</div><div> LIBXSMM_PREFETCH_NONE,&</div><div>------------------------------<wbr>-------------------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv_s.f90(169)<wbr>: error #6580: Name in only-list does not exist. [LIBXSMM_PREFETCH]</div><div> LIBXSMM_PREFETCH,&</div><div>------------------------------<wbr>-------------------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv_s.f90(170)<wbr>: error #6580: Name in only-list does not exist. [LIBXSMM_ROW_MAJOR]</div><div> LIBXSMM_ROW_MAJOR,&</div><div>------------------------------<wbr>-------------------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv_s.f90(171)<wbr>: error #6580: Name in only-list does not exist. [LIBXSMM_COL_MAJOR]</div><div> LIBXSMM_COL_MAJOR,&</div><div>------------------------------<wbr>-------------------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv_s.f90(172)<wbr>: error #6580: Name in only-list does not exist. [LIBXSMM_MAX_MNK]</div><div> LIBXSMM_MAX_MNK,&</div><div>------------------------------<wbr>-------------------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv_s.f90(173)<wbr>: error #6580: Name in only-list does not exist. [LIBXSMM_FLAGS]</div><div> LIBXSMM_FLAGS</div><div>------------------------------<wbr>-------------------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv_s.f90(175)<wbr>: 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]</div><div> INTEGER, PARAMETER :: LIBXSMM_DEFAULT_PREFETCH = LIBXSMM_PREFETCH</div><div>------------------------------<wbr>-----------------------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv_s.f90(176)<wbr>: 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]</div><div> INTEGER, PARAMETER :: LIBXSMM_DEFAULT_FLAGS = LIBXSMM_FLAGS</div><div>------------------------------<wbr>--------------------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv_s.f90(197)<wbr>: error #6498: The use-name for this local-name is not defined. [LIBXSMM_FUNCTION]</div><div> TYPE(libxsmm_function) :: func</div><div>---------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv.F(78): error #6580: Name in only-list does not exist. [LIBXSMM_INIT]</div><div> USE libxsmm, ONLY: libxsmm_init</div><div>------------------------------<wbr>--------------------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv_d.f90(202)<wbr>: error #6404: This name does not have a type, and must have an explicit type. [LIBXSMM_COL_MAJOR]</div><div> IF(.NOT.(LIBXSMM_COL_MAJOR/=0 .AND. LIBXSMM_ROW_MAJOR==0))CALL cp__a("dbcsr/mm/dbcsr_mm_<wbr>hostdrv.F",202)</div><div>-------------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv_d.f90(202)<wbr>: error #6404: This name does not have a type, and must have an explicit type. [LIBXSMM_ROW_MAJOR]</div><div> IF(.NOT.(LIBXSMM_COL_MAJOR/=0 .AND. LIBXSMM_ROW_MAJOR==0))CALL cp__a("dbcsr/mm/dbcsr_mm_<wbr>hostdrv.F",202)</div><div>------------------------------<wbr>----------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv_d.f90(211)<wbr>: error #6404: This name does not have a type, and must have an explicit type. [LIBXSMM_MAX_MNK]</div><div> IF(threshold > LIBXSMM_MAX_MNK) THEN</div><div>----------------------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv_d.f90(217)<wbr>: error #6498: The use-name for this local-name is not defined. [LIBXSMM_DISPATCH]</div><div> CALL libxsmm_dispatch(func, &</div><div>---------------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv_d.f90(221)<wbr>: error #6498: The use-name for this local-name is not defined. [LIBXSMM_AVAILABLE]</div><div> IF (libxsmm_available(func)) THEN</div><div>--------------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv_d.f90(221)<wbr>: error #6341: A logical data type is required in this context. [LIBXSMM_AVAILABLE]</div><div> IF (libxsmm_available(func)) THEN</div><div>--------------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv_d.f90(236)<wbr>: error #6404: This name does not have a type, and must have an explicit type. [LIBXSMM_PREFETCH_NONE]</div><div> IF (LIBXSMM_DEFAULT_PREFETCH /= LIBXSMM_PREFETCH_NONE) THEN</div><div>------------------------------<wbr>------------------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv_d.f90(237)<wbr>: error #6498: The use-name for this local-name is not defined. [LIBXSMM_CALL]</div><div> CALL libxsmm_call(func, &</div><div>------------------------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv_d.f90(242)<wbr>: error #6498: The use-name for this local-name is not defined. [LIBXSMM_CALL]</div><div> CALL libxsmm_call(func, &</div><div>------------------------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv_d.f90(252)<wbr>: error #6498: The use-name for this local-name is not defined. [LIBXSMM_CALL]</div><div> CALL libxsmm_call(func, &</div><div>---------------------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv_d.f90(257)<wbr>: error #6498: The use-name for this local-name is not defined. [LIBXSMM_CALL]</div><div> CALL libxsmm_call(func, &</div><div>---------------------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv_d.f90(282)<wbr>: error #6498: The use-name for this local-name is not defined. [LIBXSMM_GEMM]</div><div> CALL libxsmm_gemm(m=m, n=n, k=k, a=a_ptr, b=b_ptr, c=c_ptr, &</div><div>---------------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv_d.f90(168)<wbr>: error #6580: Name in only-list does not exist. [LIBXSMM_PREFETCH_NONE]</div><div> LIBXSMM_PREFETCH_NONE,&</div><div>------------------------------<wbr>-------------------^</div><div>/opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv_d.f90(169)<wbr>: error #6580: Name in only-list does not exist. [LIBXSMM_PREFETCH]</div><div> LIBXSMM_PREFETCH,&</div><div>------------------------------<wbr>-------------------^</div><div>/tmp/iforttMGWTQ.i(1256): catastrophic error: Too many errors, exiting</div><div>compilation aborted for /opt/soft/cp2k-4.1/src/dbcsr/<wbr>mm/dbcsr_mm_hostdrv.F (code 1)</div><div>make[3]: *** [dbcsr_mm_hostdrv.o] Error 1</div><div>make[2]: *** [all] Error 2</div><div>make[1]: *** [psmp] Error 2</div><div>make: *** [all] Error 2</div></div></div><div><br></div><div><br></div><div><ul style="padding:0px;color:rgb(46,48,51);font-family:Arial,"Microsoft YaHei","\005fae\008f6f\0096c5\009ed1","\005b8b\004f53","Malgun Gothic",Meiryo,sans-serif;line-height:14px"><li style="margin:0px 0px 10px;padding:0px;list-style:none"><p style="color:rgb(102,102,102);line-height:20px"><font size="4">This is my arch file configuration:</font></p></li></ul></div><div><div># Arch file targeting Linux 64-bit using the Intel tool chain</div><div>#</div><div>PERL = perl</div><div>CPP = #cpp</div><div>AR = xiar -r</div><div><br></div><div># LIBINT: configure, build, and install</div><div># Version 1.1.5 (tested)</div><div>#</div><div># $ env \</div><div># AR=xiar \</div><div># FC=ifort F77=ifort F90=ifort FCFLAGS="-O2 -xHost -ipo" \</div><div># CC=icc CFLAGS="-O2 -xHost -ipo" \</div><div># CXX=icpc CXXFLAGS="-O2 -xHost -ipo" \</div><div># ./configure --prefix=$HOME/libint \</div><div># --with-cc-optflags="-O2 -xHost -ipo" \</div><div># --with-cxx-optflags="-O2 -xHost -ipo" \</div><div># --with-libint-max-am=5 \</div><div># --with-libderiv-max-am1=4</div><div># $ make</div><div># $ make install</div><div># $ make realclean</div><div>#</div><div>LIBINTROOT = /opt/soft/cp2k-4.1/tools/<wbr>toolchain/install/libint</div><div><br></div><div># LIBXC: configure, build, and install</div><div># Version 2.2.2 (tested)</div><div>#</div><div># $ env \</div><div># AR=xiar \</div><div># FC=ifort F77=ifort F90=ifort FCFLAGS="-O2 -xHost -ipo" \</div><div># CC=icc CFLAGS="-O2 -xHost -ipo" \</div><div># ./configure --prefix=$HOME/libxc</div><div># $ make</div><div># $ make install</div><div># $ make clean</div><div>#</div><div>LIBXCROOT = /opt/soft/cp2k-4.1/tools/<wbr>toolchain/install/libxc</div><div><br></div><div># LIBXSMM: cp2k/tools/build_libsmm/<wbr>libxsmm or <a href="https://github.com/hfp/libxsmm" rel="nofollow" target="_blank" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fhfp%2Flibxsmm\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNElOBg84mgeb5up3beChc7v7RElug';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fhfp%2Flibxsmm\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNElOBg84mgeb5up3beChc7v7RElug';return true;">https://github.com/hfp/libxsmm</a></div><div># Please note that CP2K redistributes LIBXSMM and allows to build LIBXSMM</div><div># according to an auto-tuning process. Defining LIBXSMMROOT may interfere</div><div># with CP2K's version of LIBXSMM. To offload work to LIBXSMM (DBCSR/ACC/MIC),</div><div># define the preprocessor symbol CP2K_DBCSR_ACC_MIC_USE_LIBXSMM</div><div># (cp2k/src/dbcsr/libsmm_acc/<wbr>libmicsmm/libmicsmm_config.h).</div><div>#</div><div># $ make ROW_MAJOR=0 \</div><div># INDICES_M="$(echo $(seq 1 24))" \</div><div># INDICES_N="$(echo $(seq 1 24))" \</div><div># INDICES_K="$(echo $(seq 1 24))"</div><div># $ make clean</div><div>#</div><div>LIBXSMMROOT = /opt/soft/cp2k-4.1/tools/<wbr>toolchain/install/libxsmm</div><div><br></div><div># LIBXSTREAM: cp2k/src/acc/mic/libxstream or <a href="https://github.com/hfp/libxstream" rel="nofollow" target="_blank" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fhfp%2Flibxstream\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNH44jIdW4rv6JCtcMdGijIRzyRI5g';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fhfp%2Flibxstream\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNH44jIdW4rv6JCtcMdGijIRzyRI5g';return true;">https://github.com/hfp/<wbr>libxstream</a></div><div># Please note that CP2K redistributes a tested version of LIBXSTREAM.</div><div>#</div><div># $ make</div><div># $ make clean</div><div><br></div><div>LIBXSTREAMROOT = /opt/soft/cp2k-4.1/tools/mic/<wbr>libxstream</div><div><br></div><div># Diagnostic message to be turned off</div><div>DIAG_DISABLE = 8290,8291,10010,10212,11060</div><div><br></div><div># DEFAULTS</div><div>#</div><div>ifeq (,$(PAR))</div><div> PAR := 2</div><div>endif</div><div>ifeq (,$(SMP))</div><div> SMP := 1</div><div>endif</div><div>ifeq (,$(ACC))</div><div> ACC := 1</div><div>endif</div><div>ifeq (,$(MIC))</div><div> MIC := 1</div><div>endif</div><div>ifeq (,$(ATTRIBUTE))</div><div> ATTRIBUTE := mic</div><div>endif</div><div>ifeq (,$(MKL))</div><div> MKL := 2</div><div>endif</div><div>ifeq (,$(MKL_STATIC))</div><div> MKL_STATIC := 1</div><div>endif</div><div>ifeq (1,$(MKL_DIRECT))</div><div> MKL_STATIC := 1</div><div> # always using MKL_DIRECT_CALL_SEQ since it is nested</div><div> DFLAGS += -DMKL_DIRECT_CALL_SEQ</div><div>endif</div><div>ifeq (,$(OCL))</div><div> OCL := 0</div><div>endif</div><div>ifeq (,$(DBG))</div><div> DBG := 0</div><div>endif</div><div><br></div><div>CPPFLAGS := $(NULL)</div><div>CXXFLAGS := -diag-disable $(DIAG_DISABLE) -std=c++0x</div><div>CFLAGS := -diag-disable $(DIAG_DISABLE)</div><div>FCFLAGS := -diag-disable $(DIAG_DISABLE) -free -fpp -heap-arrays 64</div><div>LDFLAGS := -diag-disable $(DIAG_DISABLE)</div><div>LDFLAGS_C := -diag-disable $(DIAG_DISABLE) -nofor_main</div><div>OPTFLAGS := $(NULL)</div><div><br></div><div>ifeq (0,$(DBG))</div><div> OPTFLAGS += -O2</div><div> OPTFLAGS += -xHost</div><div> DFLAGS += -DNDEBUG</div><div><br></div><div> CXXFLAGS += -fp-model precise #-fno-alias -ansi-alias</div><div> CFLAGS += -fp-model precise #-fno-alias -ansi-alias</div><div> FCFLAGS += -fp-model source</div><div> LDFLAGS += #</div><div><br></div><div> ifeq (1,$(IPO))</div><div> OPTFLAGS += -ipo-separate</div><div> endif</div><div>else</div><div> OPTFLAGS += -O0 -g -traceback</div><div> ifeq (2,$(DBG))</div><div> FCFLAGS += -fpe0 # debugging NaNs</div><div> endif</div><div>endif</div><div><br></div><div>ifneq (0,$(PAR))</div><div> CXX = mpiicpc</div><div> CC = mpiicc</div><div> FC = mpiifort</div><div> LD = mpiifort</div><div> DFLAGS += -D__parallel -D__BLACS -D__SCALAPACK</div><div> ifneq (1,$(PAR))</div><div> DFLAGS += -D__SCALAPACK2</div><div> endif</div><div>else</div><div> CXX = icpc</div><div> CC = icc</div><div> FC = ifort</div><div> LD = ifort</div><div>endif</div><div><br></div><div>ifneq (0,$(SMP))</div><div> OPTFLAGS += -openmp</div><div>endif</div><div><br></div><div>ifneq (,$(LIBINTROOT))</div><div> DFLAGS += -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5</div><div> IFLAGS += -I$(LIBINTROOT)/include</div><div> LIBS += $(LIBINTROOT)/lib/libderiv.a $(LIBINTROOT)/lib/libint.a</div><div>endif</div><div><br></div><div>ifneq (,$(LIBXCROOT))</div><div> DFLAGS += -D__LIBXC</div><div> IFLAGS += -I$(LIBXCROOT)/include</div><div> LIBS += $(LIBXCROOT)/lib/libxcf90.a $(LIBXCROOT)/lib/libxc.a</div><div>endif</div><div><br></div><div>ifneq (,$(LIBXSTREAMROOT))</div><div> DFLAGS += -D__LIBXSTREAM</div><div> IFLAGS += -I$(LIBXSTREAMROOT)/include</div><div>else</div><div> DFLAGS += -D__LIBXSTREAM</div><div> IFLAGS += -I$(SRCDIR)/acc/mic/<wbr>libxstream/include</div><div>endif</div><div><br></div><div>###########################<wbr>elpa##########################<wbr>#############</div><div> DFLAGS += -D__ELPA=201605</div><div> IFLAGS += -I/opt/soft/cp2k-4.1/tools/<wbr>toolchain/install/elpa-2016.<wbr>05.003/include/elpa_openmp-<wbr>2016.05.003/elpa</div><div> IFLAGS += -I/opt/soft/cp2k-4.1/tools/<wbr>toolchain/install/elpa-2016.<wbr>05.003/include/elpa_openmp-<wbr>2016.05.003/modules</div><div> LIBS += /opt/soft/cp2k-4.1/tools/<wbr>toolchain/install/elpa-2016.<wbr>05.003/lib/libelpa_openmp.a</div><div><br></div><div>##########################<wbr>libxsmm#######################<wbr>#############</div><div> DFLAGS += -D__LIBXSMM</div><div> IFLAGS += -I/opt/soft/cp2k-4.1/tools/<wbr>toolchain/install/libxsmm/<wbr>include</div><div> LIBS += /opt/soft/cp2k-4.1/tools/<wbr>toolchain/install/libxsmm/lib/<wbr>libxsmm.a /opt/soft/cp2k-4.1/tools/<wbr>toolchain/install/libxsmm/lib/<wbr>libxsmmext.a /opt/soft/cp2k-4.1/tools/<wbr>toolchain/install/libxsmm/lib/<wbr>libxsmmf.a</div><div><br></div><div>##############################<wbr>##############################<wbr>##########</div><div> DFLAGS += -D_GRID_CORE=5</div><div> DFLAGS += -D_PILAENV_BLOCKSIZE=128</div><div><br></div><div>ifneq (0,$(ACC))</div><div> DFLAGS += -D__ACC -D__DBCSR_ACC</div><div><br></div><div> ifneq (,$(LIBXSMMROOT))</div><div> DFLAGS += -D__LIBXSMM</div><div> IFLAGS += -I$(LIBXSMMROOT)/include</div><div> #MIC_CXFLAGS += -offload-option,mic,compiler,"<wbr>-Wl,$(LIBXSMMROOT)/lib/mic/<wbr>libxsmm.a"</div><div> #MIC_CCFLAGS += -offload-option,mic,compiler,"<wbr>-Wl,$(LIBXSMMROOT)/lib/mic/<wbr>libxsmm.a"</div><div> #MIC_FCFLAGS += -offload-option,mic,compiler,"<wbr>-Wl,$(LIBXSMMROOT)/lib/mic/<wbr>libxsmm.a"</div><div> MIC_LDFLAGS += -offload-option,mic,ld,"$(<wbr>LIBXSMMROOT)/lib/mic/libxsmm.<wbr>a"</div><div> endif</div><div><br></div><div> ifeq (0,$(OCL))</div><div> DFLAGS += -D__ACC_MIC</div><div> ifeq (0,$(MIC))</div><div> OPTFLAGS += -no-offload</div><div> else # also true if MIC is not defined</div><div> #OPTFLAGS += -offload=mandatory</div><div> # enable OpenMP for MIC regardless of wether SMP is enabled or not</div><div> MIC_CXFLAGS += -offload-option,mic,compiler,"<wbr>-openmp"</div><div> MIC_CCFLAGS += -offload-option,mic,compiler,"<wbr>-openmp"</div><div> MIC_FCFLAGS += -offload-option,mic,compiler,"<wbr>-openmp"</div><div> MIC_LDFLAGS += -offload-option,mic,ld,"--no-<wbr>undefined"</div><div> ifneq (,$(ATTRIBUTE))</div><div> MIC_CXFLAGS += -offload-attribute-target=$(<wbr>ATTRIBUTE)</div><div> MIC_CCFLAGS += -offload-attribute-target=$(<wbr>ATTRIBUTE)</div><div> #MIC_FCFLAGS += -offload-attribute-target=$(<wbr>ATTRIBUTE)</div><div> endif</div><div> endif</div><div> else</div><div> DFLAGS += -D__OPENCL -D__USE_INTEL_CL</div><div> LIBS += -L/usr/lib64 -lOpenCL -lrt</div><div> endif</div><div>endif</div><div><br></div><div>ifneq (1,$(MKL))</div><div> ifneq (0,$(MKL)) # smp</div><div> DFLAGS += -D__MKL -D__FFTSG -D__FFTW3</div><div> IFLAGS +=-I$(MKLROOT)/include -I$(MKLROOT)/include/fftw -I${MKLROOT}/include/intel64/<wbr>lp64</div><div> ifneq (1,$(MKL_STATIC))</div><div> LIBS += -L$(MKLROOT)/lib/intel64</div><div> ifneq (0,$(PAR))</div><div> MIC_LDFLAGS += -offload-option,mic,ld,"-L$(<wbr>MKLROOT)/lib/mic -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_core -lmkl_intel_thread -lmkl_blacs_intelmpi_lp64"</div><div> LIBS += -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_core -lmkl_intel_thread -lmkl_blacs_intelmpi_lp64</div><div> else</div><div> MIC_LDFLAGS += -offload-option,mic,ld,"-L$(<wbr>MKLROOT)/lib/mic -lmkl_intel_lp64 -lmkl_core -lmkl_intel_thread"</div><div> LIBS += -lmkl_intel_lp64 -lmkl_core -lmkl_intel_thread</div><div> endif</div><div> else # static</div><div> ifneq (0,$(PAR))</div><div> MIC_LDFLAGS += -offload-option,mic,ld," \</div><div> $(MKLROOT)/lib/mic/libmkl_<wbr>scalapack_lp64.a \</div><div> --start-group \</div><div> $(MKLROOT)/lib/mic/libmkl_<wbr>intel_lp64.a \</div><div> $(MKLROOT)/lib/mic/libmkl_<wbr>core.a \</div><div> $(MKLROOT)/lib/mic/libmkl_<wbr>intel_thread.a \</div><div> --end-group \</div><div> $(MKLROOT)/lib/mic/libmkl_<wbr>blacs_intelmpi_lp64.a"</div><div> LIBS += \</div><div> ${MKLROOT}/lib/intel64/<wbr>libmkl_blas95_lp64.a \</div><div> ${MKLROOT}/lib/intel64/<wbr>libmkl_lapack95_lp64.a \</div><div> ${MKLROOT}/lib/intel64/<wbr>libmkl_scalapack_lp64.a -Wl,--start-group \</div><div> ${MKLROOT}/lib/intel64/<wbr>libmkl_cdft_core.a \</div><div> ${MKLROOT}/lib/intel64/<wbr>libmkl_intel_lp64.a \</div><div> ${MKLROOT}/lib/intel64/<wbr>libmkl_intel_thread.a \</div><div> ${MKLROOT}/lib/intel64/<wbr>libmkl_core.a \</div><div> ${MKLROOT}/lib/intel64/<wbr>libmkl_blacs_intelmpi_lp64.a -Wl,--end-group -liomp5 -lpthread -lm -ldl</div><div># $(MKLROOT)/lib/intel64/libmkl_<wbr>scalapack_lp64.a \</div><div># -Wl,--start-group \</div><div># $(MKLROOT)/lib/intel64/libmkl_<wbr>intel_lp64.a \</div><div># $(MKLROOT)/lib/intel64/libmkl_<wbr>core.a \</div><div># $(MKLROOT)/lib/intel64/libmkl_<wbr>intel_thread.a \</div><div># -Wl,--end-group \</div><div># $(MKLROOT)/lib/intel64/libmkl_<wbr>blacs_intelmpi_lp64.a</div><div> else</div><div> MIC_LDFLAGS += -offload-option,mic,ld," \</div><div> --start-group \</div><div> $(MKLROOT)/lib/mic/libmkl_<wbr>intel_lp64.a \</div><div> $(MKLROOT)/lib/mic/libmkl_<wbr>core.a \</div><div> $(MKLROOT)/lib/mic/libmkl_<wbr>intel_thread.a \</div><div> --end-group"</div><div> LIBS += \</div><div> -Wl,--start-group \</div><div> $(MKLROOT)/lib/intel64/libmkl_<wbr>intel_lp64.a \</div><div> $(MKLROOT)/lib/intel64/libmkl_<wbr>core.a \</div><div> $(MKLROOT)/lib/intel64/libmkl_<wbr>intel_thread.a \</div><div> -Wl,--end-group</div><div> endif</div><div> endif</div><div> ifeq (0,$(SMP))</div><div> MIC_LDFLAGS += -offload-option,mic,ld,"-<wbr>liomp5"</div><div> LIBS += -liomp5</div><div> endif</div><div> MIC_LDFLAGS += -offload-option,mic,ld,"-<wbr>lpthread -lm"</div><div> LIBS += -lpthread -lm</div><div> endif</div><div>else # sequential</div><div> DFLAGS += -D__MKL -D__FFTSG -D__FFTW3</div><div> IFLAGS +=-I$(MKLROOT)/include -I$(MKLROOT)/include/fftw -I${MKLROOT}/include/intel64/<wbr>lp64</div><div> ifneq (1,$(MKL_STATIC))</div><div> LIBS += -L$(MKLROOT)/lib/intel64</div><div> ifneq (0,$(PAR))</div><div> MIC_LDFLAGS += -offload-option,mic,ld,"-L$(<wbr>MKLROOT)/lib/mic -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lmkl_blacs_intelmpi_lp64"</div><div> LIBS += -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lmkl_blacs_intelmpi_lp64</div><div> else</div><div> MIC_LDFLAGS += -offload-option,mic,ld,"-L$(<wbr>MKLROOT)/lib/mic -lmkl_intel_lp64 -lmkl_core -lmkl_sequential"</div><div> LIBS += -lmkl_intel_lp64 -lmkl_core -lmkl_sequential</div><div> endif</div><div> else # static</div><div> ifneq (0,$(PAR))</div><div> MIC_LDFLAGS += -offload-option,mic,ld," \</div><div> $(MKLROOT)/lib/mic/libmkl_<wbr>scalapack_lp64.a</div><div> --start-group \</div><div> $(MKLROOT)/lib/mic/libmkl_<wbr>intel_lp64.a \</div><div> $(MKLROOT)/lib/mic/libmkl_<wbr>core.a \</div><div> $(MKLROOT)/lib/mic/libmkl_<wbr>sequential.a \</div><div> --end-group \</div><div> $(MKLROOT)/lib/mic/libmkl_<wbr>blacs_intelmpi_lp64.a"</div><div> LIBS += \</div><div> ${MKLROOT}/lib/intel64/<wbr>libmkl_blas95_lp64.a \</div><div> ${MKLROOT}/lib/intel64/<wbr>libmkl_lapack95_lp64.a \</div><div> ${MKLROOT}/lib/intel64/<wbr>libmkl_scalapack_lp64.a -Wl,--start-group \</div><div> ${MKLROOT}/lib/intel64/<wbr>libmkl_cdft_core.a \</div><div> ${MKLROOT}/lib/intel64/<wbr>libmkl_intel_lp64.a \</div><div> ${MKLROOT}/lib/intel64/<wbr>libmkl_intel_thread.a \</div><div> ${MKLROOT}/lib/intel64/<wbr>libmkl_core.a \</div><div> ${MKLROOT}/lib/intel64/<wbr>libmkl_blacs_intelmpi_lp64.a -Wl,--end-group -liomp5 -lpthread -lm -ldl</div><div># $(MKLROOT)/lib/intel64/libmkl_<wbr>scalapack_lp64.a</div><div># -Wl,--start-group \</div><div># $(MKLROOT)/lib/intel64/libmkl_<wbr>intel_lp64.a \</div><div># $(MKLROOT)/lib/intel64/libmkl_<wbr>core.a \</div><div># $(MKLROOT)/lib/intel64/libmkl_<wbr>sequential.a \</div><div># -Wl,--end-group \</div><div># $(MKLROOT)/lib/intel64/libmkl_<wbr>blacs_intelmpi_lp64.a</div><div> else</div><div> MIC_LDFLAGS += -offload-option,mic,ld," \</div><div> --start-group \</div><div> $(MKLROOT)/lib/mic/libmkl_<wbr>intel_lp64.a \</div><div> $(MKLROOT)/lib/mic/libmkl_<wbr>core.a \</div><div> $(MKLROOT)/lib/mic/libmkl_<wbr>sequential.a \</div><div> --end-group"</div><div> MKL_LIBS = \</div><div> -Wl,--start-group \</div><div> $(MKLROOT)/lib/intel64/libmkl_<wbr>intel_lp64.a \</div><div> $(MKLROOT)/lib/intel64/libmkl_<wbr>core.a \</div><div> $(MKLROOT)/lib/intel64/libmkl_<wbr>sequential.a \</div><div> -Wl,--end-group</div><div> endif</div><div> endif</div><div> MIC_LDFLAGS += -offload-option,mic,ld,"-<wbr>lpthread -lm"</div><div> LIBS += -lpthread -lm</div><div>endif</div><div><br></div><div>DFLAGS += -D__INTEL -D__HAS_ISO_C_BINDING -D__USE_CP2K_TRACE</div><div>#IFLAGS += # general include paths</div><div><br></div><div># Define __INTEL_COMPILER in case of external preprocessing because some source (pw/fft/fftw3_lib.F)</div><div># toggles code using this symbol, but of course the cpp preprocessor is not defining this symbol.</div><div>CPPFLAGS += #-C $(IFLAGS) $(DFLAGS) -D__INTEL_COMPILER -P -traditional</div><div><br></div><div>CXXFLAGS += $(OPTFLAGS) $(DFLAGS) $(IFLAGS)</div><div>CFLAGS += $(OPTFLAGS) $(DFLAGS) $(IFLAGS)</div><div>FCFLAGS += $(OPTFLAGS) $(DFLAGS) $(IFLAGS)</div><div>LDFLAGS += $(OPTFLAGS)</div><div><br></div><div>LIBS += -lstdc++</div><div>ifneq (0,$(ACC))</div><div> ifneq (0,$(MIC))</div><div> LIBS += $(MIC_LDFLAGS)</div><div> CXXFLAGS += $(MIC_CXFLAGS)</div><div> CFLAGS += $(MIC_CCFLAGS)</div><div> FCFLAGS += $(MIC_FCFLAGS)</div><div> #LDFLAGS += $(MIC_LDFLAGS)</div><div> endif</div><div>endif</div><div><br></div><div>thermostat_utils.o: thermostat_utils.F</div><div><span style="white-space:pre"> </span>$(FC) -c $(FCFLAGS) -O1 $<</div><div><br></div><div>mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F</div><div><span style="white-space:pre"> </span>$(FC) -c $(FCFLAGS) -O0 $<</div><div><br></div><div>qs_vxc_atom.o: qs_vxc_atom.F</div><div><span style="white-space:pre"> </span>$(FC) -c $(FCFLAGS) -O1 $<</div><div><br></div><div>process.o: process.cpp</div><div><span style="white-space:pre"> </span>$(CXX) -c $(CXXFLAGS) -O1 $<</div><div><br></div><div>transpose.o: transpose.cpp</div><div><span style="white-space:pre"> </span>$(CXX) -c $(CXXFLAGS) -O1 $<</div><div><br></div></div><div><ul style="padding:0px;color:rgb(46,48,51);font-family:Arial,"Microsoft YaHei","\005fae\008f6f\0096c5\009ed1","\005b8b\004f53","Malgun Gothic",Meiryo,sans-serif;font-size:14px;line-height:14px"><li style="margin:0px 0px 10px;padding:0px;list-style:none"><p style="color:rgb(102,102,102);line-height:20px">How can I solve this problem?</p></li><li style="margin:0px 0px 10px;padding:0px;list-style:none"><p style="color:rgb(102,102,102);line-height:20px"><span style="color:rgb(46,48,51)">Thank you in advance</span></p></li></ul></div></div></blockquote><div> <span style="color:rgb(51,51,51);font-family:Arial,"Microsoft YaHei","\005fae\008f6f\0096c5\009ed1","\005b8b\004f53","Malgun Gothic",Meiryo,sans-serif;font-size:14px">In addition, I use the install_cp2k_toolchain. Sh, which is executed by mpich3.2. Is it possible that this is the reason?</span></div></div></blockquote></div></div></blockquote></div>