CP2K Intel Compiler Build Issues
Zeke P
ezekielp... at gmail.com
Fri Mar 23 20:30:35 UTC 2018
Hi Nico,
Thanks for your response. I am indeed using that version of the intel
compiler.
With a new arch file (provided to me after my original post) - I was able
to compile cp2k again. I didn't have much luck with the arch file that you
linked. This time - I am getting a segmentation fault when I run the
executable for any input. This is probably due to a small mistake in the
arch file.
Here is the segfault output:
---
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
cp2k.popt 00000000061CEDD4 Unknown Unknown Unknown
libpthread-2.12.s 00002AFB6C88A710 Unknown Unknown Unknown
cp2k.popt 00000000060C5B41 mkl_lapack_ps_avx Unknown Unknown
cp2k.popt 0000000005FE4287 Unknown Unknown Unknown
cp2k.popt 0000000002F9F719 Unknown Unknown Unknown
cp2k.popt 0000000002DC42D4 Unknown Unknown Unknown
cp2k.popt 0000000002A9B519 Unknown Unknown Unknown
cp2k.popt 0000000000CBE12C Unknown Unknown Unknown
cp2k.popt 0000000000787E2A Unknown Unknown Unknown
cp2k.popt 00000000007842BC Unknown Unknown Unknown
cp2k.popt 0000000000599F37 Unknown Unknown Unknown
cp2k.popt 00000000005999F3 Unknown Unknown Unknown
cp2k.popt 000000000045B876 Unknown Unknown Unknown
cp2k.popt 0000000000450C38 Unknown Unknown Unknown
cp2k.popt 0000000006232E02 Unknown Unknown Unknown
libc-2.12.so 00002AFB6E219D5D __libc_start_main Unknown Unknown
cp2k.popt 0000000000450229 Unknown Unknown Unknown
---
Here is the arch file:
-----
CC = icc
CPP =
FC = mpiifort
LD = mpiifort
AR = ar -r
MKLROOT=/panfs/pfs.local/software/install/intel/17.4/mkl
INTEL_LIB = $(MKLROOT)/lib/intel64
DFLAGS = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
-D__FFTSG -D__MAX_CONTR=3 -D__HAS_NO_GETLOG -D__STATM_RESIDENT
-D__HAS_NO_SHARED_GLIBC
FCFLAGS = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
-D__FFTSG -D__MAX_CONTR=3 -D__HAS_NO_GETLOG -D__STATM_RESIDENT
-D__HAS_NO_SHARED_GLIBC
FCFLAGS = $(DFLAGS) -I$ -O3 -msse2 -heap-arrays 64 -funroll-loops -fpp
-free -nofor_main
FCFLAGS2 = $(DFLAGS) -O1 -msse2 -heap-arrays 64 -fpp -free
CPPFLAGS = $(FCFLAGS)
LDFLAGS = $(FCFLAGS)
LIBS = -L$(INTEL_LIB) -lstdc++
${MKLROOT}/lib/intel64/libmkl_blas95_ilp64.a
${MKLROOT}/lib/intel64/libmkl_lapack95_ilp64.a
${MKLROOT}/lib/intel64/libmkl_scalapack_ilp64.a -Wl,--start-group
${MKLROOT}/lib/intel64/libmkl_intel_ilp64.a
${MKLROOT}/lib/intel64/libmkl_intel_thread.a
${MKLROOT}/lib/intel64/libmkl_core.a
${MKLROOT}/lib/intel64/libmkl_blacs_intelmpi_ilp64.a -Wl,--end-group
-liomp5 -lpthread -lm -ldl
OBJECTS_ARCHITECTURE = machine_intel.o
graphcon.o: graphcon.F
$(FC) -c $(FCFLAGS2) $<
mao_methods.o: mao_methods.F
$(FC) -c $(FCFLAGS2) $<
-----
Do you have any thoughts on where the issue might be?
Would it be better if I gave up on the intel compiler for now and switched
to trying to compile with gcc?
I really appreciate your response.
Thanks,
Zeke
On Thursday, March 22, 2018 at 11:40:25 AM UTC-5, Nico Holmberg wrote:
>
> Hi,
>
> Which version of the Intel compiler suite/MKL are you using? Only version
> 17.0.4 20170411 currently works without issues, see
> https://www.cp2k.org/dev:compiler_support and earlier discussions on the
> Google groups forum.
>
> I am no expert on Intel compiling but I think there are some issues with
> the arch-file, compare yours e.g. with this one
> https://sourceforge.net/p/cp2k/code/18346/tree//trunk/cp2k/arch/Linux-x86-64-intel.popt
> from the CP2K repository. For instance, I don't think the -D__FFTMKL
> flag exists (?), use -D__MKL for MKL linear algebra/FFT. Also, setting
> -fp-model precise to FCFLAGS might help.
>
> The error/note you mentioned is harmless.
>
> - Nico
>
>
>
> torstai 22. maaliskuuta 2018 16.20.54 UTC+2 Zeke P kirjoitti:
>>
>> Hello,
>>
>> I have been trying to work with our cluster support people here to
>> install CP2K with intel compilers and I have been having difficulty getting
>> an executable that passes the regtest.
>>
>> Here are the regtest results I am getting:
>>
>> -----
>>
>> Summary of the regression tester run from 2018-03-21_17-21-50 using
>> Linux-x86-64-intel-ku popt
>>
>> Number of FAILED tests 165
>>
>> Number of WRONG tests 1003
>>
>> Number of CORRECT tests 1524
>>
>> Number of NEW tests 10
>>
>> Total number of tests 2702
>>
>>
>> -----
>>
>>
>> We have compiled CP2K/5.1 using the following arch makefile (created by
>> our cluster support)
>>
>>
>> -----
>>
>>
>> INTEL_INC = $(MKL_ROOT)/include/fftw
>>
>> INTEL_LIB = $(MKL_ROOT)/lib/intel64
>>
>> CC = mpiicc
>>
>> FC = mpiifort
>>
>> LD = mpiifort
>>
>> AR = xiar -r
>>
>> DFLAGS = -D__INTEL -D__FFTSG -D__FFTW3 -D__FFTMKL -D__parallel -D__BLACS
>> -D__SCALAPACK
>>
>> CPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC)
>>
>> FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -O2 -xHost -heap-arrays 64 -fpp -free
>> -unroll -pc 64 -convert big_endian -nofor_main
>>
>> LDFLAGS = $(FCFLAGS)
>>
>> LIBS = -L$(INTEL_LIB) -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
>> -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
>>
>> OBJECTS_ARCHITECTURE = machine_intel.o
>>
>>
>> -----
>>
>>
>> That being said - we aren't having much success. During compilation we
>> are getting remark 8291 which states "Recommended relationship between
>> field width 'W' and the number of fractional digits 'D' in this edit
>> descriptor is 'W>=D+7'." Could this be causing the problem? I am
>> attaching the error summary output by the regtest in case that would help.
>>
>>
>> I would appreciate any suggestions you may have - it is very likely that
>> we are missing something stupid that is causing the compilation trouble.
>>
>>
>> Thanks so much,
>>
>> Zeke Piskulich
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180323/16545dee/attachment.htm>
More information about the CP2K-user
mailing list