CP2K Intel Compiler Build Issues

[Nico Holmberg]

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
>
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