CP2K Intel Compiler Build Issues

[Hans Pabst]

Hello Zeke,

you may also have a look at http://xconfigure.readthedocs.io/cp2k/README/.

It appears to focus on CP2K/intel branch, but the recipe applies to the 
regular/official CP2K as well (and this is also explicitly covered). If you 
don't mind the outgrown ARCH file(s), you can simply copy the suggested 
ARCH files and proceed. There are no changes/edits needed since these ARCH 
files pick-up the usual environment variables (as set by the Intel 
development tools). Please note, there is also a list of "good compiler" as 
well as 2018 suite excluded from being good (at least for SMP builds). Key 
for correct regressions is to set the -fp-model if you also set any kind of 
target flag (aka -xHost or -xCORE-AVX2, etc.). The ARCH files also maintain 
a list of overridden builds rules for miscompiled translation units. 
However, the suggested 2017 compilers (u4 and later) are fairly ok (I am 
not even sure if they need anything to be worked around). I am only 
trimming these rules from time to time.

Hans

Am Donnerstag, 22. März 2018 15:20:54 UTC+1 schrieb Zeke P:
>
> 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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