CP2K Intel Compiler Build Issues

Zeke P ezekielp... at gmail.com
Thu Mar 22 14:20:53 UTC 2018


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


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


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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