cp2k build intel compilers

[Alfio Lazzaro]

Hello  Stanislav,
I would suggest starting with a minimal CP2K installation, i.e. without any 
major library, lust MKL (with FFTW) and IntelMPI.
An arch file would be:

CC       = cc
CPP      = 
FC       = mpiifort 
LD       = mpiifort 
AR       = ar -r

CPPFLAGS =
DFLAGS   = -D__MKL -D__FFTW3 -D__parallel \
   -D__SCALAPACK
CFLAGS   = $(DFLAGS) 
MKLROOT = <path to MKL>
FCFLAGS  = $(DFLAGS) -O2 -g -traceback -fpp -free \
           -I$(MKLROOT)/include -I$(MKLROOT)/include/fftw
FCFLAGS2  = $(DFLAGS) -O0 -g -traceback -fpp -free \
           -I$(MKLROOT)/include -I$(MKLROOT)/include/fftw
LDFLAGS  = $(FCFLAGS) -static-intel 
LDFLAGS_C = $(FCFLAGS) -static-intel -nofor_main
LIBS     = $(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a \
-Wl,--start-group  $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a \
$(MKLROOT)/lib/intel64/libmkl_sequential.a \
$(MKLROOT)/lib/intel64/libmkl_core.a \
$(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group \
-lpthread -lm

# Required due to memory leak that occurs if high optimisations are used
mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
$(FC) -c $(FCFLAGS2) $<

Concerning the compiler, please take a look at this page

https://www.cp2k.org/dev:compiler_support

Intel 17.0.2 is not tested by CP2K people, so I'm not sure if it works. It 
would be better to use 17.0.4 or 18.0.3. They are both well tested...
The best would be to run the CP2K regression test.

Assuming that everything works fine, then I would move to include other 
libraries (libxsmm, ELPA, LIBXC, Libint).

Cheers,

Alfio





Il giorno domenica 16 settembre 2018 01:33:30 UTC+2, Stanislav Šimko ha 
scritto:
>
> Well, it's unfortunately getting a lot messier. I got cp2k compiled on 2 
> machines in the end, but I get bad results. On both machines, I use intel 
> 17.0.2 compilers. Results on both machines are different (and presumably 
> wrong) from each other. I also compared results of the input file to 
> results obtained by an older versions (4.1 compiled with gcc on one 
> machine, 3.0 compiled with some intel compilers on the second machine; 
> these two installations gave same results). All energies except the self 
> energy is different:
> "coorect"
>
>   Overlap energy of the core charge distribution:              
>  0.00000310201993
>   Self energy of the core charge distribution:              
> -1007.31897988265303
>   Core Hamiltonian energy:                                    
> 295.26625363987614
>   Hartree energy:                                            
>  418.52562360415197
>   Exchange-correlation energy:                              
>  -101.48179826891138
>
>   Total energy:                                              
> -395.00889780551631
>
>   outer SCF iter =    1 RMS gradient =   0.00E+00 energy =      
>  -395.0088978055
>   outer SCF loop converged in   1 iterations or   15 steps
>
>
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            
>  -395.008897805517336
>
>
> wrong output files are attached. I'm now trying to find out how to test 
> LIBINT, LIBXC, LIBXSMM and ELPA. Haven't had much luck yet.
>
> Thank you for any suggestions.
>
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