Vasp on 64-bit Intels using ifort/icc
Posted: Wed Nov 28, 2007 1:39 pm
I have been trying to get VASP to work on 64-bit Intel processors, using mpich2-1.0.6p1 and ifort/icc_10.1.008 and the larest MKL_10.0.011 as well. The mpich compiles without problems and works as supposed. VASP compiles as well, but running the standard benchmark test results in:
BRMIX: very serious problems
the old and the new charge density differ
old charge density: 597.39141 new 597.70047
The serial version works fine and without errors. But I also get the same error if I compile a serial version and use FFTW (which I compile myself and passes all tests) instead of the default FFT.
I have been using:
setenv FC ifort
setenv F90 ifort
setenv F77 ifort
setenv CC icc
setenv CXX icc
setenv CPP 'icc -E'
setenv FFLAGS '-w -O3 -static'
setenv F77FLAGS '-w -O3 -static'
setenv CFLAGS '-w -O3 -static'
setenv CXXLAGS '-w -O3 -static'
For compiling vasp I added in "-FR -lowercase -w -mP2OPT_hlo_loadpair=FALSE -auto -i4" to the Makefile
Has anyone here experience compiling VASP on 64-bit Intel processors using ifort/icc?
Thanks!
BRMIX: very serious problems
the old and the new charge density differ
old charge density: 597.39141 new 597.70047
The serial version works fine and without errors. But I also get the same error if I compile a serial version and use FFTW (which I compile myself and passes all tests) instead of the default FFT.
I have been using:
setenv FC ifort
setenv F90 ifort
setenv F77 ifort
setenv CC icc
setenv CXX icc
setenv CPP 'icc -E'
setenv FFLAGS '-w -O3 -static'
setenv F77FLAGS '-w -O3 -static'
setenv CFLAGS '-w -O3 -static'
setenv CXXLAGS '-w -O3 -static'
For compiling vasp I added in "-FR -lowercase -w -mP2OPT_hlo_loadpair=FALSE -auto -i4" to the Makefile
Has anyone here experience compiling VASP on 64-bit Intel processors using ifort/icc?
Thanks!