| 2:09:39 PM PDT - Mon, Jul 31st 2017 |
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hi,
I have compiled NWChem using ifort on an intel machine with the following script and it worked:
export NWCHEM_TOP=$PWD
export NWCHEM_MODULES="nwpw driver stepper mp2_grad rimp2 ccsd property hessian vib"
export FC=ifort
export CC=icc
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=MPI-PR
export HAS_BLAS=yes
export BLASOPT="-mkl=sequential"
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MA_USE_ARMCI_MEM=Y
export GA_DIR=ga-5-4
export USE_NOFSCHECK=TRUE
export USE_NOIO=TRUE
export USE_OPENMP=N
I am now trying to use the TAU profiler and so in the above script I am replacing
FC and CC by
export FC=tau_f90.sh
export CC=tau_cc.sh
The tau profiler uses gfortran as a pre-processor to put in the directives and then the code should compile with ifort. I am getting the following error:
checking whether FLIBS needs -lgcc_s... no
checking for gfortran flag to add single underscore to external names...
checking for dummy main to link with Fortran 77 libraries... none
checking for Fortran 77 name-mangling scheme... lower case, underscore, no extra underscore
checking how to pass symbols to preprocessed gfortran... -D
checking whether gfortran needs a flag to compile fixed format source... none
checking whether gfortran needs a flag to compile inconsistent types... none
checking for desired Fortran INTEGER size... 8
checking for INTEGER size compile flag...
configure: WARNING: !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
configure: WARNING: Unable to find a flag to promote Fortran integers
configure: WARNING: INTEGER*8 promotion is not supported
configure: WARNING: !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
checking for -fno-aggressive-loop-optimizations support in Fortran 77 compiler... -fno-aggressive-loop-optimizations
checking size of Fortran INTEGER... no
checking size of Fortran REAL... no
checking size of Fortran DOUBLE PRECISION... no
checking for dtime... no
checking for etime... no
checking for gfortran flush routine... flush
checking for flag to disable gfortran main when linking with C main...
checking for routines to access the command line from Fortran... yes
checking whether Fortran hidden string length convention is after args...
configure: error: f2c string convention is neither after args nor after string
make[1]: *** [build/config.status] Error 1
make[1]: Leaving directory `/pylon5/pscstaff/mmadrid/nwchem_tau_compile/nwchem-6.6/src/tools'
make: *** [libraries] Error 1
The script tau_f90.sh calls mpiifort instead of ifort,
and tau_cc.sh calls /opt/intel/compilers_and_libraries_2016.3.210/linux/mpi/intel64/bin/mpiicc
I think that may be the problem.
Any ideas on how I can fix this will be greatly appreciated. I will be glad to share all the log files, thanks, Marcela
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