<div dir="ltr">Thank you very much Lazzaro. MPI is installed in our cluster. Should I mention the mpi or mpirun path? If so, where should I mention the path? MKL library is installed in our cluster, but I have done anything with lapack or blas. Will it make any problem? Please kindly reply me.<div>Thanks in advances,</div><div>Kalyanashis Jana</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sun, Jul 26, 2015 at 1:46 PM, Alfio Lazzaro <span dir="ltr"><<a href="mailto:alfio....@gmail.com" target="_blank">alfio....@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear Kalyyanashis Jana,</div><div>the error is clear:</div><span class=""><div><br></div><div>/bin/sh: mpif90: command not found<br></div><div><br></div></span><div>This command is used to compile CP2K and it is specified in the arch file (FC = mpif90). therefore the question is: do you have MPI installed on your cluster?</div><span class="HOEnZb"><font color="#888888"><div><br></div><div>Alfio</div></font></span><div><div class="h5"><div><br></div><br><br>Il giorno sabato 25 luglio 2015 14:25:47 UTC+2, Kalyanashis Jana 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,<div> I have tried to install cp2k software in a cluster machine. I could not install it. I got the following error</div><div><br></div><div>"make LDFLAGS= -C /home1/bganguly/cp2k-2.5.0/makefiles/../obj/Linux-x86-64-intel/tools -f /home1/bganguly/cp2k-2.5.0/makefiles/../makefiles/Makefile makedepf90</div><div>make[1]: Entering directory `/home1/bganguly/cp2k-2.5.0/obj/Linux-x86-64-intel/tools'</div><div>make[1]: `makedepf90' is up to date.</div><div>make[1]: Leaving directory `/home1/bganguly/cp2k-2.5.0/obj/Linux-x86-64-intel/tools'</div><div>make -C /home1/bganguly/cp2k-2.5.0/makefiles/../src -f /home1/bganguly/cp2k-2.5.0/makefiles/../makefiles/Makefile all.dep</div><div>make[1]: Entering directory `/home1/bganguly/cp2k-2.5.0/src'</div><div>make[1]: `/home1/bganguly/cp2k-2.5.0/makefiles/../obj/Linux-x86-64-intel/popt/all.dep' is up to date.</div><div>make[1]: Leaving directory `/home1/bganguly/cp2k-2.5.0/src'</div><div>cp /home1/bganguly/cp2k-2.5.0/makefiles/../src/cuda/LIBCUDA_DEPENDENCIES /home1/bganguly/cp2k-2.5.0/makefiles/../obj/Linux-x86-64-intel/popt/libc_cuda.dep</div><div>if [ -e /home1/bganguly/cp2k-2.5.0/makefiles/../src/dbcsr_lib/cuda/libcusmm/LIBCUSMM_DEPENDENCIES ]; then \</div><div> cp /home1/bganguly/cp2k-2.5.0/makefiles/../src/dbcsr_lib/cuda/libcusmm/LIBCUSMM_DEPENDENCIES /home1/bganguly/cp2k-2.5.0/makefiles/../obj/Linux-x86-64-intel/popt/libc_cusmm.dep; \</div><div> fi</div><div>cp /home1/bganguly/cp2k-2.5.0/makefiles/../src/machine/LIBMA_DEPENDENCIES /home1/bganguly/cp2k-2.5.0/makefiles/../obj/Linux-x86-64-intel/popt/libc_ma.dep</div><div>make -C /home1/bganguly/cp2k-2.5.0/makefiles/../obj/Linux-x86-64-intel/popt -f /home1/bganguly/cp2k-2.5.0/makefiles/../makefiles/Makefile _progr</div><div>make[1]: Entering directory `/home1/bganguly/cp2k-2.5.0/obj/Linux-x86-64-intel/popt'</div><div>mpif90 -c -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -D__FFTW3 -D__LIBXC2 -I/home1/bganguly/intel/mkl/include -I/home1/bganguly/intel/mkl/include/fftw -I/opt/sgi/mpt/mpt-2.05/include -I/home1/bganguly/libxc-2.2.2/include -O3 -msse2 -heap-arrays 64 -funroll-loops -fpp -free -D__COMPILE_ARCH="\"Linux-x86-64-intel\"" -D__COMPILE_DATE="\"Sat Jul 25 16:52:12 IST 2015\"" -D__COMPILE_HOST="\"service0\"" -D__COMPILE_REVISION="\"svn:13632\"" -D__SHORT_FILE__="\"f77_blas_poison.F\"" /home1/bganguly/cp2k-2.5.0/makefiles/../src/f77_blas_poison.F</div><div>/bin/sh: mpif90: command not found</div><div>make[1]: *** [f77_blas_poison.o] Error 127</div><div>make[1]: Leaving directory `/home1/bganguly/cp2k-2.5.0/obj/Linux-x86-64-intel/popt'</div><div>make: *** [build] Error 2"</div><div><br></div><div><br></div><div><br></div><div><br></div><div>I have pasted the Linux-x86-64-intel.popt</div><div><br></div><div><br></div><div><div># by default some intel compilers put temporaries on the stack</div><div># this might lead to segmentation faults is the stack limit is set to low</div><div># stack limits can be increased by sysadmins or e.g with ulimit -s 256000</div><div># furthermore new ifort (10.0?) compilers support the option</div><div># -heap-arrays 64</div><div># add this to the compilation flags is the other options do not work</div><div># The following settings worked for:</div><div># - AMD64 Opteron</div><div># - SUSE Linux Enterprise Server 10.0 (x86_64)</div><div># - Intel(R) Fortran Compiler for Intel(R) EM64T-based applications, Version 10.0.025</div><div># - AMD acml library version 3.6.0</div><div># - MPICH2-1.0.5p4</div><div># - SCALAPACK library 1.8.0</div><div>#</div><div>INTEL_INC=/home1/bganguly/intel/mkl/include</div><div>INTEL_LIB=/home1/bganguly/intel/mkl/lib/intel64</div><div>FFT_INC=/home1/bganguly/intel/mkl/include/fftw</div><div>MKLROOT=/home1/bganguly/intel/mkl</div><div><br></div><div><br></div><div>CC = icc</div><div>CPP =</div><div>FC = mpif90</div><div>LD = mpif90</div><div>AR = ar -r</div><div>DFLAGS = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -D__FFTW3 -D__LIBXC2</div><div>CPPFLAGS =</div><div>FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -I$(FFT_INC) -I/opt/sgi/mpt/mpt-2.05/include -I/home1/bganguly/libxc-2.2.2/include -O3 -msse2 -heap-arrays 64 -funroll-loops -fpp -free</div><div>FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -I$(FFT_INC) -I/opt/sgi/mpt/mpt-2.05/include -I/home1/bganguly/libxc-2.2.2/include -O1 -msse2 -heap-arrays 64 -fpp -free</div><div>LDFLAGS = $(FCFLAGS) -I$(INTEL_INC) -I/opt/sgi/mpt/mpt-2.05/include -I/home1/bganguly/libxc-2.2.2/include</div></div><div><div>LIBS = -L$(MKLROOT)/lib/intel64 $(MKLROOT)/lib/intel64/libmkl_blas95_lp64.a $(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a /lhome1/bganguly/libxc-2.2.2/lib/libxc.a \</div><div> -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_sgimpt_lp64 -lpthread -lm $(INTEL_LIB)/libfftw3xf_intel.a</div><div><br></div><div><br></div><div>#LIBS = $(INTEL_LIB)/libscalapack.a \</div><div># $(INTEL_LIB)/libblacs_init.a \</div><div># $(INTEL_LIB)/libblacs.a \</div><div># $(INTEL_LIB)/libacml.a\</div><div># $(INTEL_LIB)/libacml_mv.a \</div><div># $(INTEL_LIB)/libfftw3.a</div><div><br></div><div>OBJECTS_ARCHITECTURE = machine_intel.o</div><div><br></div><div><br></div><div><br></div><div>graphcon.o: graphcon.F</div><div> $(FC) -c $(FCFLAGS2) $<"</div></div><div><br></div><div>Please kindly tell me, what is the problem?</div><div>Thanks in advance,</div><div>Kalyanashis Jana</div><div><br></div></div></blockquote></div></div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div><div>Thanks with regards</div><div dir="ltr">Kalyanashis Jana<br></div></div></div></div>
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