GUI, builders, Mol-mechanics

[agilemolecule]

I was not be able to setup g95. It give configuration error.
Instead I try gfortran. It give error:

cpp -C -traditional -D__GFORTRAN -D__FFTSG  -D__COMPILE_ARCH="\"Cygwin-
i686-g95\
"" -D__COMPILE_DATE="\"Tue Jul 21 19:59:03 WEDT 2009\"" -
D__COMPILE_HOST="\"fold
ingstation\"" -D__COMPILE_LASTCVS="\"/qs_gspace_mixing.F/1.7/Mon May
25 22:07:06
 2009//\"" -I/home/amnikitin/cp2k/makefiles/../src /home/amnikitin/
cp2k/makefile
s/../src/btree_i8_k_i4_v.F > btree_i8_k_i4_v.f90
make[1]: *** [f77_blas_poison.o] Error 57
make[1]: *** Waiting for unfinished jobs....
/usr/local/gfortran/bin/i686-pc-cygwin-gfortran.exe -c -cpp -O3  -
ffast-math -ma
rch=pentium4 btree_i8_k_i4_v.f90
make[1]: *** [c_mpi_calls.o] Error 57
make[1]: *** [array_types.o] Error 57
make[1]: *** [btree_i8_k_i4_v.o] Error 57
make[1]: Leaving directory `/home/amnikitin/cp2k/obj/Cygwin-i686-g95/
sopt'
make: *** [build] Error 2

Could you be so kind to help me?


On Jul 21, 8:19 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> Dear Alexey,
>
> compiling cp2k on cygwin is relatively straightforward.
>
> I would recommend you to install first g95 (www.g95.org). Then compile
> BLAS/LAPACK
> and last cp2k using this arch file:
>
> ----
> CC       = cc
> CPP      = cpp
>
> FC       = g95
> LD       = g95
>
> AR       = ar -r
>
> CPPFLAGS = -C -D__G95 -D__FFTSG -traditional
> FCFLAGS  = -cpp -O2 -ffast-math
> LDFLAGS  = $(FCFLAGS)
> LIBS     = /cygdrive/c/Software/libs/lapack-lite-3.1.1/lapack_LINUX_g95.a \
>
> /cygdrive/c/Software/libs/lapack-lite-3.1.1/blas_LINUX_g95.a
>
> OBJECTS_ARCHITECTURE = machine_g95.o
> ----
>
> It should be quite easy.
> Teo
>
> agilemolecule wrote:
> > Hi,
>
> > I was not be able to compile under cygwin.
> > Could you be so kind to give the binary file?
>
> > On Jul 20, 3:57 pm, Axel <akoh... at gmail.com> wrote:
>
> >> On Jul 19, 4:49 pm, agilemolecule <agilem... at gmail.com> wrote:
>
> >>> Hi Axel,
>
> >>>> are you proposing that _you_ write an interface to cp2k?
>
> >>> Yes. Ascalaph Quantum is an interface to the PC GAMESS. I propose to
> >>> write something similar for CP2K myself.
>
> >> excellent! best of luck then.
>
> >> cheers,
> >>     axel.
>
> >>> Best wishes,
> >>> Alexey