Dear Sirs,
I am facing many installation problems with Amber12. My machine is a
64bit Linux Ubuntu 12.04. I do not know if it is the case, but it seems
a problem with the compatibility with my NVidia GTX 650Ti when I try to
install with mpi and cuda (./configure -cuda -mpi gnu). Running
configure is ok, but make install returns errors. If this is the case,
is still there any possibility to use cuda (my version is 5.5) with two
graphics cards (GTX 650Ti)? Messages returned after command make install
are as follow:
mpif90 -DMPI -DBINTRAJ -DDIRFRC_EFS -DDIRFRC_COMTRANS -DDIRFRC_NOVEC
-DFFTLOADBAL_2PROC -DPUBFFT -O3 -mtune=native -DCUDA -DMPI
-DMPICH_IGNORE_CXX_SEEK -Duse_SPFP -I/usr/local/cuda-5.5/include -IB40C
-IB40C/KernelCommon -I/usr/lib/openmpi/include
-I/usr/lib/openmpi/include/openmpi -c cuda_info.F90
mpicc -O3 -mtune=native -DMPICH_IGNORE_CXX_SEEK -D_FILE_OFFSET_BITS=64
-D_LARGEFILE_SOURCE -DBINTRAJ -DMPI -DCUDA -DMPI
-DMPICH_IGNORE_CXX_SEEK -Duse_SPFP -I/usr/local/cuda-5.5/include -IB40C
-IB40C/KernelCommon -I/usr/lib/openmpi/include
-I/usr/lib/openmpi/include/openmpi -c gpu.cpp
In file included from gpu.cpp:29:0:
gputypes.h:30:17: fatal error: mpi.h: No such file or directory
compilation terminated.
make[5]: *** [gpu.o] Error 1
make[5]: Leaving directory
`/home/aderson/Amber12/amber12/src/pmemd/src/cuda'
make[4]: *** [cuda/cuda.a] Error 2
make[4]: Leaving directory
`/home/aderson/Amber12/amber12/src/pmemd/src'
make[3]: *** [cuda_parallel] Error 2
make[3]: Leaving directory `/home/aderson/Amber12/amber12/src/pmemd'
make[2]: *** [cuda_parallel] Error 2
make[2]: Leaving directory `/home/aderson/Amber12/amber12/src'
make[1]: [cuda_parallel] Error 2 (ignored)
make[1]: Leaving directory
`/home/aderson/Amber12/amber12/AmberTools/src'
make[1]: Entering directory `/home/aderson/Amber12/amber12/src'
Starting installation of Amber12 (cuda parallel) at Fri Apr 25 16:12:38
BRT 2014.
cd pmemd && make cuda_parallel
make[2]: Entering directory `/home/aderson/Amber12/amber12/src/pmemd'
make -C src/ cuda_parallel
make[3]: Entering directory
`/home/aderson/Amber12/amber12/src/pmemd/src'
make -C ./cuda
make[4]: Entering directory
`/home/aderson/Amber12/amber12/src/pmemd/src/cuda'
mpicc -O3 -mtune=native -DMPICH_IGNORE_CXX_SEEK -D_FILE_OFFSET_BITS=64
-D_LARGEFILE_SOURCE -DBINTRAJ -DMPI -DCUDA -DMPI
-DMPICH_IGNORE_CXX_SEEK -Duse_SPFP -I/usr/local/cuda-5.5/include -IB40C
-IB40C/KernelCommon -I/usr/lib/openmpi/include
-I/usr/lib/openmpi/include/openmpi -c gpu.cpp
In file included from gpu.cpp:29:0:
gputypes.h:30:17: fatal error: mpi.h: No such file or directory
compilation terminated.
make[4]: *** [gpu.o] Error 1
make[4]: Leaving directory
`/home/aderson/Amber12/amber12/src/pmemd/src/cuda'
make[3]: *** [cuda/cuda.a] Error 2
make[3]: Leaving directory
`/home/aderson/Amber12/amber12/src/pmemd/src'
make[2]: *** [cuda_parallel] Error 2
make[2]: Leaving directory `/home/aderson/Amber12/amber12/src/pmemd'
make[1]: *** [cuda_parallel] Error 2
make[1]: Leaving directory `/home/aderson/Amber12/amber12/src'
make: *** [install] Error 2
Any suggestion on how to solve this would be very welcome.
Thanks in advance.
Aderson Zottis, PhD
Department of Biochemistry and Technological Chemistry
Araraquara Institute of Chemistry at UNESP
Araraquara - Brazil
email: zottisad.iq.unesp.br
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Received on Fri Apr 25 2014 - 20:30:02 PDT
