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i am using the intel compiler 'ifort' on an intel itanium (2) 64 bit machine.
My aim is to install a custom molecular simulation software.i am carrying out a `make` operation (OS:red hat linux enterprise edition).while the 'gmake' works on a P4 32 bit machine using the GNU fortran compiler G77,it does not work on an itanium machine using ifort.
the file GNUmake.inc:
:::::::::::::::::::::::::::::::::::::::::
PLATFORM=$(shell uname)
ifeq ($(PLATFORM),OSF1)
RATFOR = ratfor
FC = f90
FOPT = -O5 -tune ev6
LAPACK =
# LAPACK = dsygvd.a
BLAS = -ldxml
endif
ifeq ($(PLATFORM),AIX)
RATFOR = ratfor
FC = f77
FOPT = -O3 -qstrict
LAPACK = dsygvd.a
BLAS = -lblas
endif
ifeq ($(PLATFORM),HP-UX)
RATFOR = ratfor
FC = f77
FOPT = -O3 -K +Olibcalls +Odataprefetch +Ofastaccess +Oentrysched
+Oregionsched +Onolimit +Onoloop_transform
LAPACK =
BLAS = +Ofastaccess -Wl,+FPD
-Wl,-x -Wl,-N -Wl,-n -lveclib -llapack
endif
ifeq ($(PLATFORM),IRIX64)
RATFOR = ratfor
FC = f77
FOPT = -c -O3 -mips4 -r10000
LAPACK = dsygvd.a
BLAS = -lcomplib.sgimath
endif
ifeq ($(PLATFORM),Linux)
RATFOR = ratfor_linux
FC= ifort
FOPT = -O2
LAPACK= -L/opt/intel/mkl/8.0.1/lib/64 -lmkl_lapack -lguide -lpthread
BLAS=-L/opt/intel/mkl/8.0.1/lib/64 -lmkl_ipf -lguide
endif
:::::::::::::::::::::::::::::::::::::::;:
the error i get is :
gmake: *** [dylcao.o] Error 139
.how to remove this error?
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**********************************************88
[svt@solid7 src_distribute]$ make clean
**
** dftb deleted...
**
[svt@solid7 src_distribute]$ gmake ATOMS=600 ORBITALS=3000
Compiling dftb .................................
........ Make of dftb for Linux completed.
........ Required datasize limit to run it: 300M
[svt@solid7 src_distribute]$
******************************************8
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however I made the following change to GNUmake.inc (given in the first thread) such that compilation began and gave a new set of errors:
changed
PLATFORM=$(shell uname)
to
PLATFORM=$(uname)
the error message now is:
[asen@itanium src_distribute]$ make ATOMS=100 ORBITALS=400
...............................eglcao.o(.text+0x642): In function `eglcao_':
: undefined reference to `slkmatrices_'
eglcao.o(.text+0x29d2): In function `eglcao_':
: undefined reference to `fermi_'
eglcao.o(.text+0x2d42): In function `eglcao_':
: undefined reference to `mulliken_'
eglcao.o(.text+0x3b12): In function `eglcao_':
: undefined reference to `outspec_'
eglcao.o(.text+0x3ba2): In function `eglcao_':
: undefined reference to `outeigenvectors_'
eglcao.o(.text+0x3f82): In function `eglcao_':
: undefined reference to `repulsive_'
eglcao.o(.text+0x49e2): In function `eglcao_':
: undefined reference to `repulsivegrd_'
eglcao.o(.text+0x4e02): In function `eglcao_':
: undefined reference to `usualgrd_'
eglcao.o(.sdata+0x0): undefined reference to `skspar_'
eglcao.o(.sdata+0x8): undefined reference to `skhpar_'
ewevge.o(.text+0x242): In function `ewevge_':
: undefined reference to `dsygv_'
atomen.o(.text+0x17b2): In function `atomenerg_':
: undefined reference to `repen_'
atomen.o(.text+0x1bd2): In function `atomenerg_':
: undefined reference to `repen_'
/usr/lib/gcc-lib/ia64-redhat-linux/3.2.3/libfrtbegin.a(frtbegin.o)(.text+0x72): In function `main':
: undefined reference to `MAIN__'
collect2: ld returned 1 exit status
make: *** [dftb] Error 1
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These are not compiler errors, these are linking errors.
Are you 100% sure you are compiling ALL libraries in this application with IFORT. This looks like you're linking in one library from g77 that has double underscore name decoration. If you use g77, do you include option -fno-second-underscore? If you're going to mike and match ifort and g77 you should use the -fno-second-underscore.
Looking at the above - eglcao - his is part of CHARMM, yes? So look at eglcao.f, fnd the calls to one of these function - pick "fermi" for example. You are calling fermi from this procedure - so where is this function? Is it in a library? Are you including that library on the link line? Was the source file containing fermi compiled with ifort or g77 -fno-second-underscore?
let me know if this helps
ron

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