<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> <html><head><meta name="qrichtext" content="1" /><style type="text/css"> p, li { white-space: pre-wrap; } </style></head><body style=" font-family:'DejaVu Sans'; font-size:10.5pt; font-weight:400; font-style:normal;"> Hi Zhiping, Here is a Makefile content that I run without problems CC = icc CPP = FC = mpif90 LD = mpif90 AR = ar -r DFLAGS = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -D__FFTMKL CPPFLAGS = FCFLAGS = $(DFLAGS) -O3 -xSSE4.2 -heap-arrays -fpp -free FCFLAGS2 = $(DFLAGS) -O1 -heap-arrays -fpp -free LDFLAGS = $(FCFLAGS) -L${MKLROOT}/lib/intel64 LIBS = -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 OBJECTS_ARCHITECTURE = machine_intel.o graphcon.o: graphcon.F $(FC) -c $(FCFLAGS2) $< you may need to add the libint part.... is a good idea to use the fftw that comes with mkl... Also check that your nodes really support SSE4.2 Alin On Saturday 15 Sep 2012 15:00:22 Zhiping wrote: I solved this by change '-O3' into '-O2' in FCFLAGS. it works now for QS benchmarks with 256 water molecules. however, it still fails with the H2O-hybrid-b3lyp and some other hybrid tests, with error information 'Segmentation fault' any suggestions? thank you. Zhiping On Sunday, September 16, 2012 4:02:35 AM UTC+8, Zhiping wrote: Dear all: I compile cp2k using intel compiler and MKL 11.1.069. Parallel compilation is done with intel mpi 4.0.2.003. While no error is reported during the compilation and I obtain the binaries. I found that serial executable works but the parallel one fails with 'Segmentation fault (174)' on the test runs. I follow the threads in several forums and tries several tricks such as 'ulimit -s unlimited', but still cannot get it working. Could anybody here give some suggestions? Thank you. Best, Zhiping -- App. 1: OUTPUT of uname 0a Linux ln1 2.6.18-194.17.1.0.1.el5_lustre.1.8.5 #1 SMP Wed Aug 3 18:09:09 CST 2011 x86_64 x86_64 x86_64 GNU/Linux App. 2: FILE: Linux-x86_64-intel.popt # INTEL_INC=/apps/intel/Compiler/11.1/069/c/mkl/include/fftw INTEL_LIB=/apps/intel/Compiler/11.1/069/c/mkl/lib/em64t FFTW3_INC=/home/user/bin/lib/fftw3/include FFTW3_LIB=/home/user/bin/lib/fftw3/lib INT_INC=/home/user/bin/lib/libint/include INT_LIB=/home/user/bin/lib/libint/lib CC = cc CPP = FC = mpiifort LD = mpiifort AR = ar -r DFLAGS = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -D__FFTW3 -D__LIBINT -D__HAS_NO_ISO_C_BINDING CPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC) -I$(INT_INC) -I$(FFTW3_INC) FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -I$(INT_INC) -I$(FFTW3_INC) -O3 -xW -heap-arrays 64 -funroll-loops -fpp -free FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -I$(INT_INC) -I$(FFTW3_INC) -O1 -xW -heap-arrays 64 -fpp -free LDFLAGS = $(FCFLAGS) -I$(INTEL_LIB) -L$(INT_LIB) -L$(FFTW3_LIB) LIBS = $(LDFLAGS) -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_lapack95_lp64 -lmkl_sequential -lmkl_core -lguide -lfftw3 /home/user/bin/lib/libint/lib/libint_cpp_wrapper.o -lderiv -lint -lr12 -lstdc++ OBJECTS_ARCHITECTURE = machine_intel.o graphcon.o: graphcon.F $(FC) -c $(FCFLAGS2) $< -- You received this message because you are subscribed to the Google Groups "cp2k" group. To view this discussion on the web visit <a href="https://groups.google.com/d/msg/cp2k/-/J6EH6lKxC4QJ">https://groups.google.com/d/msg/cp2k/-/J6EH6lKxC4QJ</a>. To post to this group, send email to cp...@googlegroups.com. To unsubscribe from this group, send email to cp2k+uns...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/cp2k?hl=en. -- Without Questions there are no Answers! ______________________________________________________________________ Alin Marin ELENA Advanced Molecular Simulation Research Laboratory School of Physics, University College Dublin ---- Ardionsamblú Móilíneach Saotharlann Taighde Scoil na Fisice, An Coláiste Ollscoile, Baile Átha Cliath ----------------------------------------------------------------------------------- http://alin.elenaworld.net ______________________________________________________________________</body></html>