Internal compiler error...CP2K

[Tim_Stitt]

Hi,

I am trying to build the latest version of CP2K (communityatomistic and molecular simulations code) using the Intel v11.1 compiler (Linux x86-64) and I keep getting the following compilation error midway through the build:

ifort -c -D__INTEL -D__FFTSG -D__FFTW3 -D__FFTMKL -I/opt/crc/scilib/mkl/10.1.0.015//include/ -I/opt/crc/scilib/mkl/10.1.0.015//include/fftw -O2 -xSSE4.2 -heap-arrays 64 -fpp -free -D__COMPILE_ARCH="\\"Linux-x86-64-intel\\"" -D__COMPILE_DATE="\\"Wed Sep 29 16:29:40 EDT 2010\\"" -D__COMPILE_HOST="\\"opteron.crc.nd.edu\\"" -D__COMPILE_LASTCVS="\\"D\\"" /afs/crc.nd.edu/user/t/tstitt/packages/intel_cp2k/cp2k/makefiles/../src/semi_empirical_int_utils.F

: catastrophic error: **Internal compiler error: segmentation violation signal raised** Please report this error along with the circumstances in which it occurred in a Software Problem Report. Note: File and line given may not be explicit cause of this error.

compilation aborted for /afs/crc.nd.edu/user/t/tstitt/packages/intel_cp2k/cp2k/makefiles/../src/semi_empirical_int_utils.F (code 3)

make[1]: *** [semi_empirical_int_utils.o] Error 3

I was following the instructions given on another Intel forum thread on building CP2K with ifort and wondered if you have experienced the same issue recently.

Thanks in advance for any help you can provide.

[mecej4]

I followed the instructions given by Hao Jiang (Intel), and was able to compile and run the first test-problem, using the current release of the Intel-64 compiler (l_cprof_p_11.1.073), on Suse 11.3 x64.

I needed three minor adjustments to get the procedure to work:

(i) Place a link to fftw3.f in the ..cp2k/src directory.

(ii) Make sure the the .../mkl/lib/em64t directory contains the libfftw3xf_intel.a that was built earlier.

(iii) Use the following line in the cp2k/arch/Linux-x86-64-intel.sopt. The instruction page places the fftw library at the end of the line, and that leaves many unsatisfied externals (mostly BLAS routines).

[bash]LIBS     = -L$(INTEL_LIB) -lfftw3xf_intel -lmkl_intel_lp64 -lmkl_sequential -lmkl_core

[/bash]

I suggest that you try again using the 11.1.073 version of the compiler. I did not use the processor options that you listed (my CPU does not support SSE4.2), but used the ones suggested by Hao Jiang:

[bash]FCFLAGS  = $(DFLAGS) -I$(INTEL_INC) -O2 -xHost -heap-arrays 64 -fpp -free[/bash]

CP2K is a large package, and the test problem took 9 minutes to run, not to mention the long build time. It is unlikely that anyone in the Intel forums who is not already a CP2K user can help with a failure to compile. You will either need to go to the CP2K developers, their Google-Group (http://groups.google.com/group/cp2k) or cut down the problem to a small "reproducer" for posting here if you suspect a compiler error.