Compiling cp2k on intel ifort 13.1.3 icc 13.0.0

Samuel Lamphier samuell... at gmail.com
Wed Oct 16 20:13:40 CEST 2013


Hello, I have been trying to compile cp2k 2.4 for some time. We have 
downgraded out intel compilers to the versions ifort 13.1.3 and icc 13.0.0. 
I compiled cp2k on another computer running the same compilers and cent os, 
older version. Now on cent os 6, I receive the following errors: 

ifort -c -D__INTEL -D__FFTMKL -D__FFTW3 -D__FFTSG  
-I/home/cormackgroup/Shared.local/intel/composerxe/mkl/include -FR -O2 
-xhost -heap-arrays -fpp -free -g  dbcsr_cuda_types.f90 
ifort -c -D__INTEL -D__FFTMKL -D__FFTW3 -D__FFTSG  
-I/home/cormackgroup/Shared.local/intel/composerxe/mkl/include -FR -O2 
-xhost -heap-arrays -fpp -free -g  dbcsr_toollib.f90 
ifort -c -D__INTEL -D__FFTMKL -D__FFTW3 -D__FFTSG  
-I/home/cormackgroup/Shared.local/intel/composerxe/mkl/include -FR -O2 
-xhost -heap-arrays -fpp -free -g  dbcsr_config.f90 
ifort -c -D__INTEL -D__FFTMKL -D__FFTW3 -D__FFTSG  
-I/home/cormackgroup/Shared.local/intel/composerxe/mkl/include -FR -O2 
-xhost -heap-arrays -fpp -free -g  dbcsr_plasma_interface.f90 
ar -r 
/home/cormackgroup/Desktop/cp2k2.4_Intel/makefiles/../lib/Darwin/popt/libcp2k_base_lib.a 
xyz_to_vab_optimised.o fast.o grid_fast.o lib_kinds.o
ar: creating 
/home/cormackgroup/Desktop/cp2k2.4_Intel/makefiles/../lib/Darwin/popt/libcp2k_base_lib.a
/home/cormackgroup/Desktop/cp2k2.4_Intel/makefiles/../src/dbcsr_config.F(19): 
error #6580: Name in only-list does not exist.   [EXTERNAL_TIMESET]
       external_timeset, external_timestop, timeset_interface, &
-------^
/home/cormackgroup/Desktop/cp2k2.4_Intel/makefiles/../src/dbcsr_config.F(19): 
error #6580: Name in only-list does not exist.   [EXTERNAL_TIMESTOP]
       external_timeset, external_timestop, timeset_interface, &
-------------------------^
/home/cormackgroup/Desktop/cp2k2.4_Intel/makefiles/../src/dbcsr_config.F(505): 
error #6404: This name does not have a type, and must have an explicit 
type.   [EXTERNAL_TIMESET]
    external_timeset  =>timeset
----^
/home/cormackgroup/Desktop/cp2k2.4_Intel/makefiles/../src/dbcsr_config.F(505): 
error #6430: This name has already been used as a dummy subroutine name.   
[TIMESET]
    external_timeset  =>timeset
------------------------^
/home/cormackgroup/Desktop/cp2k2.4_Intel/makefiles/../src/dbcsr_config.F(505): 
error #6796: The variable must have the TARGET attribute or be a subobject 
of an object with the TARGET attribute, or it must have the POINTER 
attribute.   [TIMESET]
    external_timeset  =>timeset
------------------------^
/home/cormackgroup/Desktop/cp2k2.4_Intel/makefiles/../src/dbcsr_config.F(506): 
error #6404: This name does not have a type, and must have an explicit 
type.   [EXTERNAL_TIMESTOP]
    external_timestop =>timestop
----^
/home/cormackgroup/Desktop/cp2k2.4_Intel/makefiles/../src/dbcsr_config.F(506): 
error #6430: This name has already been used as a dummy subroutine name.   
[TIMESTOP]
    external_timestop =>timestop
------------------------^
/home/cormackgroup/Desktop/cp2k2.4_Intel/makefiles/../src/dbcsr_config.F(506): 
error #6796: The variable must have the TARGET attribute or be a subobject 
of an object with the TARGET attribute, or it must have the POINTER 
attribute.   [TIMESTOP]
    external_timestop =>timestop
------------------------^
compilation aborted for dbcsr_config.f90 (code 1)
make[1]: *** [dbcsr_config.o] Error 1
make[1]: *** Waiting for unfinished jobs....
make[1]: Leaving directory 
`/home/cormackgroup/Desktop/cp2k2.4_Intel/obj/Darwin/popt'
make: *** [build] Error 2



Here is the makefile

INTEL_MKL = /home/cormackgroup/Shared.local/intel/composerxe/mkl
INTEL_INC = /home/cormackgroup/Shared.local/intel/composerxe/mkl/include
INTEL_LIB = $(INTEL_MKL)/lib/intel64/

CC       = icc
CPP      = cpp
FC       = ifort
LD       = ifort
AR       = ar -r
DFLAGS   = -D__INTEL -D__FFTMKL -D__FFTW3 -D__FFTSG #-D__parallel -D__BLACS 
-D__SCALAPACK
CPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC)
FCFLAGS  = $(DFLAGS) -I$(INTEL_INC) -FR -O2 -xhost -heap-arrays -fpp -free 
-g #-check bounds -fp-stack-check -check arg_temp_created
FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -FR -O1 -xhost -heap-arrays -fpp -free 
-g #-check bounds -fp-stack-check -check arg_temp_created
LDFLAGS  = $(FCFLAGS) -I$(INTEL_INC)
LIBS     
=-L/home/cormackgroup/Shared.local/intel/composer_xe_2013.5.198/mkl/interfaces/fftw3xf 
-lfftw3 \
           -mkl

#/home/cormackgroup/Archive/scalapack-2.0.2/libscalapack.a
#-L/Users/cormackgroup/Simulation/Scalapack/libscalapack.a \
# 
home/cormackgroup/Shared/intel/mkl/lib/intel64/libmkl_scalapack_lp64.a          
-mkl
#/home/cormackgroup/Shared/intel/mkl/lib/intel64/libmkl_blacs_lp64.a

OBJECTS_ARCHITECTURE = machine_intel.o


graphcon.o: graphcon.F
        $(FC) -c $(FCFLAGS2) $<


I am trying to compile the serial version first before the parallel


Thanks,
-Sam
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