Regtest: obviously wrong results in TMC

[Kaneta Yuske]

Hi,

I recently compiled popt version of CP2K 2.5.1 with gfortran 4.8.2 and open 
MPI 1.8 on TSUBAME 2.5 (arch file attached) 

After compilation, I run regtest with reference to CP2k 2.5 branch uploaded 
to sourceforge, but I got 98 wrong results out of 2469 tests.

Most of the wrong results seemed to come from math library difference. 
However, TMC tests, which account for 23 out of 98 wrong results, showed 
totally different value like -999. Besides, Most of the test related to TMC 
(23 out of 27) ended with wrong results.

I don’t plan to use Monte Carlo, but I want to know whether these wrong 
results are related to my compiling procedure. Does anyone help me?

 

Thank you!

 

# Arch file for parallel with gfortran and MKL, on TSUBAME 2.5

 

MKL_LIB  = /usr/apps/isv/intel/xe2013.1.046/composer_xe_2013_sp1.
2.144/mkl/lib/intel64

MKL_INC = /usr/apps/isv/intel/xe2013.1.046/composer_xe_2013_sp1.2.144/mkl
/include

 

LI_LIB   = /home/apps/libint-1.1.4/lib

LI_INC   = /home/apps/libint-1.1.4/include

XC_LIB   = /home/apps/libxc-2.0.1/lib

XC_INC   = /home/apps/libxc-2.0.1/include

FFTW_LIB = /home/apps/fftw-3.3.4-gnu/lib

FFTW_INC = /home/apps/fftw-3.3.4-gnu/include

 

CC         = gcc

CPP        =

FC         = mpif90

LD         = mpif90

AR         = ar -r

 

DFLAGS     = -D__GFORTRAN  -D__FFTSG -D__FFTW3 -D__MKL -D__LIBINT 
-D__LIBXC2 \

             -D__parallel -D__BLACS -D__SCALAPACK

CPPFLAGS   = -C -traditional $(DFLAGS) -I$(MKL_INC) -I${FFTW_INC} 
-I${LI_INC} -I${XC_INC}

FCFLAGS    = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none \

             -ftree-vectorize -funroll-loops -mtune=native \

             -I${MKL_INC} -I${FFTW_INC} -I${LI_INC} -I${XC_INC}

LDFLAGS    = $(FCFLAGS) -static-libgfortran

LIBS     = ${MKL_LIB}/libmkl_blas95_lp64.a \

 ${MKL_LIB}/libmkl_lapack95_lp64.a \

 ${MKL_LIB}/libmkl_scalapack_lp64.a \

 -Wl,--start-group \

   ${MKL_LIB}/libmkl_intel_lp64.a \

   ${MKL_LIB}/libmkl_core.a \

   ${MKL_LIB}/libmkl_sequential.a \

 -Wl,--end-group \

   ${MKL_LIB}/libmkl_blacs_openmpi_lp64.a \

   -lpthread -lm \

 -L${FFTW_LIB} \

 -L${XC_LIB} -lxc \

 ${LI_LIB}/libderiv.a \

 ${LI_LIB}/libint.a \

 -lstdc++ -ldl
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