<div dir="ltr">Thanks Alfio, it works! 在 2018年4月12日星期四 UTC+8下午4:26:46，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"><div>The error message is that you cannot link to BLAS.</div><div>My first question is that you are using ACML, which has a BLAS implementation, and then you are linking to librefblas.a? </div><div>I tried your arch file on my local CP2K installation. </div><div>I have removed ACML and reordered the library in the linking. Note that I did a change in scalapack and lapack (in my case, I have installed lapack through scalapack).</div><div> </div><div>CC = gcc CPP = FC = mpif90 LD = mpif90 AR = ar -r </div><div>FFTW_INC = /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/fftw-3.3.4/include FFTW_LIB = /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/fftw-3.3.4/lib LIBINT_INC = /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/libint-1.1.4/include LIBINT_LIB = /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/libint-1.1.4/lib LIBXC_INC = /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/libxc-2.2.2/include LIBXC_LIB = /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/libxc-2.2.2/lib SCALAPACK_LIB = /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/scalapack-2.0.2/ </div><div>DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC2 -D__MPI_VERSION=2\ -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4\ -D__parallel -D__SCALAPACK CPPFLAGS = FCFLAGS = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\ -fopenmp -ftree-vectorize -funroll-loops\ -mtune=native FCFLAGS += -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) LDFLAGS = $(FCFLAGS) -dynamic-libgfortran LIBS = -L$(FFTW_LIB) -lfftw3 -lfftw3_omp LIBS += -L$(LIBINT_LIB) -lderiv -lint LIBS += -L$(LIBXC_LIB) -lxcf03 -lxc LIBS += -L$(SCALAPACK_LIB) -lscalapack -lreflapack -lrefblas </div><div>Could you try if it links in your case?</div><div>It is definitely a problem with the library linking, so you have to check there...</div><div> </div><div>I hope it helps to solve your problem.</div><div> </div><div>Alfio</div><div> </div><div> </div><div> </div><div> </div> Il giorno mercoledì 11 aprile 2018 15:35:56 UTC+2, Tianshu Jiang in Beijing ha scritto:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Alfio,<div>Sorry to bother you again. After I changed my arch file. The original error disappear. But there exists some new error.</div><div> </div><div><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px;word-wrap:break-word"><code><div><div>/share/home/tshjiang/cp2k-4.1/lib/Linux-x86-64-gfortran/psmp/libdbcsrmm.a(dbcsr_mm_hostdrv.o): In function `__dbcsr_mm_hostdrv_MOD_blas_process_mm_stack_s':</div><div>dbcsr_mm_hostdrv.F:(.text+0xc2): undefined reference to `sgemm_'</div><div>dbcsr_mm_hostdrv.F:(.text+0x14e): undefined reference to `sgemm_'</div><div>dbcsr_mm_hostdrv.F:(.text+0x1cd): undefined reference to `sgemm_'</div><div>dbcsr_mm_hostdrv.F:(.text+0x246): undefined reference to `sgemm_'</div><div>/share/home/tshjiang/cp2k-4.1/lib/Linux-x86-64-gfortran/psmp/libdbcsrmm.a(dbcsr_mm_hostdrv.o): In function `__dbcsr_mm_hostdrv_MOD_blas_process_mm_stack_d':</div><div>dbcsr_mm_hostdrv.F:(.text+0x332): undefined reference to `dgemm_'</div><div>dbcsr_mm_hostdrv.F:(.text+0x3be): undefined reference to `dgemm_'</div><div>dbcsr_mm_hostdrv.F:(.text+0x43d): undefined reference to `dgemm_'</div><div>dbcsr_mm_hostdrv.F:(.text+0x4b6): undefined reference to `dgemm_'</div><div>/share/home/tshjiang/cp2k-4.1/lib/Linux-x86-64-gfortran/psmp/libdbcsrmm.a(dbcsr_mm_hostdrv.o): In function `__dbcsr_mm_hostdrv_MOD_blas_process_mm_stack_c':</div><div>dbcsr_mm_hostdrv.F:(.text+0x5a2): undefined reference to `cgemm_'</div><div>dbcsr_mm_hostdrv.F:(.text+0x62e): undefined reference to `cgemm_'</div><div>dbcsr_mm_hostdrv.F:(.text+0x6ad): undefined reference to `cgemm_'</div><div>dbcsr_mm_hostdrv.F:(.text+0x726): undefined reference to `cgemm_'</div></div></code></div> But I have no idea why there exist such error.</div><div>The arch file is here</div><div> </div><div><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px;word-wrap:break-word"><code><div><div>CC = gcc</div><div>CPP =</div><div>FC = mpif90</div><div>LD = mpif90</div><div>AR = ar -r</div><div>ACML_INC = /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/acml-5.3.1/gfortran64/include</div><div>ACML_LIB = /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/acml-5.3.1/gfortran64/lib</div><div>FFTW_INC = /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/fftw-3.3.4/include</div><div>FFTW_LIB = /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/fftw-3.3.4/lib</div><div>LIBINT_INC = /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/libint-1.1.4/include</div><div>LIBINT_LIB = /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/libint-1.1.4/lib</div><div>LIBXC_INC = /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/libxc-2.2.2/include</div><div>LIBXC_LIB = /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/libxc-2.2.2/lib</div><div>DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC2 -D__MPI_VERSION=2\</div><div> -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4\</div><div> -D__parallel -D__SCALAPACK</div><div>CPPFLAGS =</div><div>FCFLAGS = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\</div><div> -fopenmp -ftree-vectorize -funroll-loops\</div><div> -mtune=native\</div><div> -I$(ACML_INC) -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC)</div><div>LDFLAGS = $(FCFLAGS) -dynamic-libgfortran <div>LIBS = /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/scalapack-2.0.2/libscalapack.a\</div><div> /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/acml-5.3.1/gfortran64/lib/libacml.a\</div><div> /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/lapack-3.5.0/liblapack.a\</div><div> /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/lapack-3.5.0/librefblas.a\</div><div> $(FFTW_LIB)/libfftw3.a\</div><div> $(FFTW_LIB)/libfftw3_threads.a\</div><div> $(LIBXC_LIB)/libxcf90.a\</div><div> $(LIBXC_LIB)/libxc.a\</div><div> $(LIBINT_LIB)/libderiv.a\</div><div> $(LIBINT_LIB)/libint.a</div></div></div></code></div> 在 2018年4月7日星期六 UTC+8下午2:06:17，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">Note that Intel 17.0.1 is not supported (see <a href="https://www.cp2k.org/dev:compiler_support" rel="nofollow" target="_blank" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fdev%3Acompiler_support\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHq7WVu4QkGpDyG7P2tzgPChzf4YQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fdev%3Acompiler_support\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHq7WVu4QkGpDyG7P2tzgPChzf4YQ';return true;">https://www.cp2k.org/dev:compiler_support</a> ). Make sure that your CP2K installation goes through the regtest (<a href="https://www.cp2k.org/dev:regtesting" rel="nofollow" target="_blank" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fdev%3Aregtesting\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNG1cOJGd_1hhwVDqInibboNBS5zMw';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fdev%3Aregtesting\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNG1cOJGd_1hhwVDqInibboNBS5zMw';return true;">https://www.cp2k.org/dev:regtesting</a> ).<div> </div><div>Alfio <div> </div><div> </div><div> Il giorno venerdì 6 aprile 2018 14:11:57 UTC+2, Tianshu Jiang in Beijing ha scritto:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear all, <div> </div><div>I have been compiling cp2k-4.1 using intel compiler for several days but there is always problems.</div><div>I edit both Linux-x86-64-gfortran.psmp and Linux-x86-64-intel-mic.psmp file according to the tutorial searched from the internet.</div><div>But in my latest trial, the beginning is OK, then the error emerge. </div><div>The compiling environment is on our cluster, the version of Intel compiler is 17.0.1, libint 1.1.4 and libxc 2.2.2.</div><div>The error information is as follows</div><div> </div><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px;word-wrap:break-word"><code><div>mpiifort -c -D__MKL -D__FFTW3 -D__LIBINT -D__LIBXC2 -D__MPI_VERSION=3 -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4 -D__parallel -D__SCALAPACK -O2 -g -traceback -fpp -free -I/soft/intel_2017/compilers_and_libraries_2017/linux/mkl/include -I/soft/intel_2017/compilers_and_libraries_2017/linux/mkl/include/fftw -I/share/home/tshjiang/intel_cp2k/tools/toolchain/install/libint-1.1.4/include -I/share/home/tshjiang/intel_cp2k/tools/toolchain/install/libxc-2.2.2/include -D__COMPILE_ARCH="\"Linux-x86-64-gfortran\"" -D__COMPILE_DATE="\"Fri Apr 6 19:45:36 CST 2018\"" -D__COMPILE_HOST="\"ln02\"" -D__COMPILE_REVISION="\"svn:17462\"" -D__DATA_DIR="\"/share/home/tshjiang/intel_cp2k/data\"" -D__SHORT_FILE__="\"eri_mme/eri_mme_lattice_summation.F\"" /share/home/tshjiang/intel_cp2k/src/eri_mme/eri_mme_lattice_summation.F ld: group ended before it began (--help for usage) make[3]: *** [/share/home/tshjiang/intel_cp2k/exe/Linux-x86-64-gfortran/graph.psmp] Error 1 make[3]: *** Waiting for unfinished jobs.... make[2]: *** [all] Error 2 make[1]: *** [psmp] Error 2 make: *** [all] Error </div></code></div><div> </div><div>I even can not figure out where is the error. The command of make is:</div><div> </div><div><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px;word-wrap:break-word"><code><div>make -j 8 ARCH=Linux-x86-64-gfortran VERSION=psmp</div></code></div> </div><div>the arch file looks like</div><div> </div><div><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px;word-wrap:break-word"><code><div># Tested with: GFortran 4.9.2, MPICH 3.1, LAPACK 3.5.0, ScaLAPACK 2.0.2 CC = icc CPP = FC = mpiifort LD = mpiifort AR = ar -r LIBINT_INC = /share/home/tshjiang/intel_cp2k/tools/toolchain/install/libint-1.1.4/include LIBINT_LIB = /share/home/tshjiang/intel_cp2k/tools/toolchain/install/libint-1.1.4/lib LIBXC_INC = /share/home/tshjiang/intel_cp2k/tools/toolchain/install/libxc-2.2.2/include LIBXC_LIB = /share/home/tshjiang/intel_cp2k/tools/toolchain/install/libxc-2.2.2/lib DFLAGS = -D__MKL -D__FFTW3 -D__LIBINT -D__LIBXC2 -D__MPI_VERSION=3\ -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4\ -D__parallel -D__SCALAPACK CFLAGS = $(DFLAGS) CPPFLAGS = MKLROOT = /soft/intel_2017/compilers_and_libraries_2017/linux/mkl FCFLAGS = $(DFLAGS) -O2 -g -traceback -fpp -free \ -I$(MKLROOT)/include -I$(MKLROOT)/include/fftw -I$(LIBINT_INC) -I$(LIBXC_INC) FCFLAGS2 = $(DFLAGS) -O0 -g -traceback -fpp -free \ -I$(MKLROOT)/include -I$(MKLROOT)/include/fftw -I$(LIBINT_INC) -I$(LIBXC_INC) LDFLAGS = $(FCFLAGS) -static-intel LDFLAGS_C = $(FCFLAGS) -static-intel -nofor_main LIBS = $(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a \ -WI,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a \ $(MKLROOT)/lib/intel64/libmkl_sequential.a \ $(MKLROOT)/lib/intel64/libmkl_core.a \ $(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group \ -lpthread -lm \ -L$(LIBXC_LIB) -lxcf90 -lxc \ $(LIBINT_LIB)/libderiv.a \ $(LIBINT_LIB)/libint.a -lstdc++ mp2_optimize_ri_basis.o:mp2_optimize_ri_basis.F $(FC) -c $(FCFLAGS2) $< hfx_contraction_methods.o:hfx_contraction_methods.F $(FC) -c $(FCFLAGS2) $<</div></code></div><div style="background-color:rgb(255,255,255)"><div> </div></div><div style="background-color:rgb(255,255,255)">Can anyone encounter the similar situation and give some advice. </div><div style="background-color:rgb(255,255,255)">I will be appreciated for your suggestion.</div><div> </div><div> </div><div> </div></div><div> </div><div> </div></div></blockquote></div></div></div></blockquote></div></div></blockquote></div></blockquote></div>