We want to compile amber 12 on a GRAY XE6. The Gray is located at a high
performance compute center where we have compute time. I did a configure
./configure -nomtkpp -crayxt5 gnu
....
Configuring fftw-3.3 (may be time-consuming)...
Error: FFTW configure returned 77
FFTW configure failed! Check the fftw3_config.log file
in the AMBERHOME/amber12/AmberTools/src diretory.
Configure failed due to the errors above!
configure:4107: checking for C compiler version
configure:4116: cc --version >&5
/opt/cray/xt-asyncpe/5.24/bin/cc: INFO: Compiling with
CRAYPE_COMPILE_TARGET=native.
CC-2115 craycc: ERROR in command line
"--version" is an invalid command-line option.
CC-2107 craycc: ERROR in command line
No valid filenames are specified on the command line.
if i do a make anyway:
make
cd AmberTools/src && make install
make[1]: Entering directory `AMBERHOME/amber12/AmberTools/src'
Starting installation of AmberTools12 MPI at Fri Mar 14 15:26:48 CET 2014.
(cd etc && make parallel)
make[2]: Entering directory `AMBERHOME/amber12/AmberTools/src/etc'
ftn -DBINTRAJ -DMPI -o numprocs numprocs.F90
/bin/cp numprocs ../../test
/bin/cp numprocs ../../../test
make[2]: Leaving directory `AMBERHOME/amber12/AmberTools/src/etc'
(cd sff && make libsff_mpi )
make[2]: Entering directory `AMBERHOME/amber12/AmberTools/src/sff'
cc -c -Dflex -ip -O3 -xHost -DBINTRAJ -DHASGZ -D_FILE_OFFSET_BITS=64
-D_LARGEFILE_SOURCE -DBINTRAJ -DMPI -IAMBERHOME/amber12//include -o
binpos.o binpos.c
CC-2115 craycc: ERROR in command line
"-ip" is an invalid command-line option.
CC-2115 craycc: ERROR in command line
"-xHost" is an invalid command-line option.
make[2]: *** [binpos.o] Error 1
make[2]: Leaving directory `AMBERHOME/amber12/AmberTools/src/sff'
make[1]: *** [parallel] Error 2
make[1]: Leaving directory `AMBERHOME/amber12/AmberTools/src'
make: *** [install] Error 2
Are there any tutorials or hits how to compile amber on this architecture?
--
Dr. Stefan Richter
Software and IT Specialist
Molecular and Cellular Modeling Group (MCM)
HITS gGmbH
Schloss-Wolfsbrunnenweg 35
69118 Heidelberg
Germany
phone: +49 - 6221 - 533 279
fax: +49 6221 533298
email: Stefan.Richter.h-its.org
http://www.h-its.org
http://www.eml-research.de
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Received on Fri Mar 14 2014 - 08:00:02 PDT
