building VASP.4.6.28 on EM64T with ifc 8.1

[cozzi@nd.edu]

Having a tuff time getting a non-mpi version of VASP.4.6.28 running.

Intel FORTRAN compiler for EM64T based apps v8.1
Intel C compiler for EM64T based apps v8.1
Fedora Core 3
Cluster of dual Intel EM64T CPUs

The errors below show some of the various attempts at using different libraries and routines.

If anyone could suggest something to help, it would be greatly appreciated.
Then I’ll worry about building an mpich-1.2.6 version.


./preprocess <fftw3d.F | /usr/bin/cpp -P -C -traditional >fftw3d.f90 -DHOST=\"LinuxIFC\" -Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DRPROMU_DGEMV -DRACCMU_DGEMV
ifort -FR -lowercase -assume byterecl -O3 -xW -tpp7 -c fftw3d.f90
fftw3d.f90(322) : (col. 15) remark: LOOP WAS VECTORIZED.
fortcom: Error: fftw3d.f90, line 431: Cannot open include file 'fftw3.f'
include 'fftw3.f'
---------------^
fortcom: Error: fftw3d.f90, line 440: This name does not have a type, and must have an explicit type. [FFTW_FORWARD]
FFTW_FORWARD, FFTW_ESTIMATE)
---------------------------^
Unless I manually copy fftw3d.f to the vasp directory, it's not found

cp /opt/lib/fftw-3.1/include/fftw3.f . seems to fix this.
-----------------------------------------------------------------------------------------------------

Then I receive errors when trying to link with the Intel math Kernel Libs for BLAS
Same thing when using Intel mkl 7.2


ifort -o vasp main.o base.o .....
/opt/lib/fftw-3.1/lib/libfftw3.a -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o ../
vasp.4.lib/lapack_double.o -L/opt/intel/mkl/6.0/mkl60/lib/32 -lmkl_p4 -lguide -lpthread
/usr/bin/ld: skipping incompatible /opt/intel/mkl/6.0/mkl60/lib/32/libmkl_p4.so when searching for -lmkl_
p4
/usr/bin/ld: cannot find -lmkl_p4
make: *** [vasp] Error 1
[vasp.4.6]$ ls -l /opt/intel/mkl/6.0/mkl60/lib/32/*mkl*
-r-xr-xr-x 1 root root 3.4M Jun 23 2003 /opt/intel/mkl/6.0/mkl60/lib/32/libmkl_def.so
-r--r--r-- 1 root root 17M Jun 23 2003 /opt/intel/mkl/6.0/mkl60/lib/32/libmkl_ia32.a
-r-xr-xr-x 1 root root 3.2M Jun 23 2003 /opt/intel/mkl/6.0/mkl60/lib/32/libmkl_lapack32.so
-r-xr-xr-x 1 root root 3.2M Jun 23 2003 /opt/intel/mkl/6.0/mkl60/lib/32/libmkl_lapack64.so
-r--r--r-- 1 root root 8.0M Jun 23 2003 /opt/intel/mkl/6.0/mkl60/lib/32/libmkl_lapack.a
-r-xr-xr-x 1 root root 3.8M Jun 23 2003 /opt/intel/mkl/6.0/mkl60/lib/32/libmkl_p3.so
-r-xr-xr-x 1 root root 4.4M Jun 23 2003 /opt/intel/mkl/6.0/mkl60/lib/32/libmkl_p4.so
-r-xr-xr-x 1 root root 385K Jun 23 2003 /opt/intel/mkl/6.0/mkl60/lib/32/libmkl.so
-r-xr-xr-x 1 root root 582K Jun 23 2003 /opt/intel/mkl/6.0/mkl60/lib/32/libmkl_vml_def.so
-r-xr-xr-x 1 root root 605K Jun 23 2003 /opt/intel/mkl/6.0/mkl60/lib/32/libmkl_vml_p3.so
-r-xr-xr-x 1 root root 976K Jun 23 2003 /opt/intel/mkl/6.0/mkl60/lib/32/libmkl_vml_p4.so
[vasp.4.6]$
-----------------------------------------------------------------------------------------------------

Try to do the same thing using the ATLAS libs for BLAS I get the following error.

ifort -o vasp main.o base.o mpi.o .....
/opt/lib/fftw-3.1/lib/libfftw3.a -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o ../vasp.4.lib/lapack_dou
ble.o /opt/lib/Linux_P4SSE2/lib/libf77blas.a /opt/lib/Linux_P4SSE2/lib/libatlas.a
/usr/bin/ld: warning: i386 architecture of input file `/opt/lib/Linux_P4SSE2/lib/libf77blas.a(dscal.o)' is incompatible
with i386:x86-64 output
/usr/bin/ld: warning: i386 architecture of input file `/opt/lib/Linux_P4SSE2/lib/libf77blas.a(dnrm2.o)' is incompatible
with i386:x86-64 output
------------------------------------------------------------------------------------------------------


With goto BLAS the following error comes up.
Now I'm not sure if the goto' routines are available in source or not.
Were they built with GNU compilers?


ifort -FR -lowercase -assume byterecl -FR -O0 -c main.f90
rm -f vasp
ifort -o vasp main.o base.o mpi.o ......
/opt/lib/fftw-3.1/lib/libfftw3.a -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o ../vasp.4.lib/lapack_double.o /opt/lib/fftw-3.1/lib/libgoto_prescott32p-r1.00.so
/opt/lib/fftw-3.1/lib/libgoto_prescott32p-r1.00.so: could not read symbols: File in wrong format
make: *** [vasp] Error 1

HELP!

[admin]

1) concerning the fftw3.f: yes, if you do not use Jürgen Furthmüller's FFT, you have to copy this to your directory
2) concerning the MKL-errors: in the MKL-installation for em64t, there is probably no libmkl_p4 installed, you are right. Please have a look whether the following appropriate .a or .so files in your library directories: you will need the
libunwind, libguide libpthread, and libsvml of (probably) /opt/intel/compiler81/lib and the
libmkl_em64t of the mkl-library
(the details depend on the installation of the compiler and libraries on you computer)
3) unless you have installed them all, please use K. Goto's BLAS:
your errors of adding the libgoto are caused by the fact that you try to load the 32-bit compiled libgoto to a 64-bit compiled executable, causing conflicting formats. Therefore please load either one of the two:
if the libpthread is available: libgoto_prescott-64-r0.99-3.so
if not: libgoto_p4-64_1024-r0.96.so