Hi All,
How can we compile a parallel version of ptraj? I noticed that ptraj
code does include MPI instructions, but compiling the MPI version of
ptraj is not included in the Makefile in AmberTools/src directory. If
I try to cd to ptraj directory, and issue 'make paralllel' there, the
compilation ends with:
ranlib libarpack.a
mv libarpack.a /net/home/B-home/seabra/opt/amber/lib
make[1]: Leaving directory
`/net/home/B-home/seabra/opt/amber12/AmberTools12/src/arpack'
cd ../lapack && make skip
make[1]: Entering directory
`/net/home/B-home/seabra/opt/amber12/AmberTools12/src/lapack'
skipping compilation of LAPACK
make[1]: Leaving directory
`/net/home/B-home/seabra/opt/amber12/AmberTools12/src/lapack'
cd ../blas && make skip
make[1]: Entering directory
`/net/home/B-home/seabra/opt/amber12/AmberTools12/src/blas'
skipping compilation of BLAS
make[1]: Leaving directory
`/net/home/B-home/seabra/opt/amber12/AmberTools12/src/blas'
mpicc -c -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DBINTRAJ -DMPI
-I/opt/intel/Compiler/11.1/069/mkl/include
-I/net/home/B-home/seabra/opt/amber/include -o main.o main.c
netcdf_ptraj.h(4): catastrophic error: could not open source file
"../../include/pnetcdf.h"
# include "../../include/pnetcdf.h"
^
compilation aborted for main.c (code 4)
make: *** [main.o] Error 4
Thanks a lot,
Gustavo Seabra
Professor Adjunto
Departamento de Química Fundamental
Universidade Federal de Pernambuco
Fone: +55-81-2126-7450
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Received on Tue Sep 04 2012 - 10:30:04 PDT
