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!
Vasp on 64-bit Intels using ifort/icc
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Vasp on 64-bit Intels using ifort/icc
Last edited by plesset on Wed Nov 28, 2007 1:39 pm, edited 1 time in total.
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Vasp on 64-bit Intels using ifort/icc
Hi.
I have the exactly same problem as that you encounter as I reported in the other thread entitled 'optimization failure?'. Decreasing optimization level allows you to bypass the problem.
I have the exactly same problem as that you encounter as I reported in the other thread entitled 'optimization failure?'. Decreasing optimization level allows you to bypass the problem.
Last edited by MYoshiya on Thu Nov 29, 2007 1:05 pm, edited 1 time in total.
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Vasp on 64-bit Intels using ifort/icc
please simply use the standard makefile.linux_ifc_P4 (and replace ifc by ifort). please also mind that in MPICH, all integers are default-C standard (32bit), therefore the compiler option -i4 should be avoided (conflict when passing inegers from/to MPI).
Last edited by admin on Fri Nov 30, 2007 9:13 am, edited 1 time in total.
Vasp on 64-bit Intels using ifort/icc
I am using a very similar system to you and am having problems compiling. Could you tell me what your BLAS and LAPACK lines in your makefile are?
Thanks
Thanks
Last edited by michaeleric.williams on Fri Nov 30, 2007 4:07 pm, edited 1 time in total.