Re: [AMBER] Amber installation

From: Yazan Haddad <yazanhaddad.hotmail.com>
Date: Tue, 8 Jan 2019 07:48:58 +0000

Here is the progress so far. Below is my workflow:

# installing Cuda-9.1.. it automatically upgraded the compilers to version 7.
cd /Downloads
sudo dpkg -i cuda-repo-ubuntu1704-9-1-local_9.1.85-1_amd64.deb
sudo apt-key add /var/cuda-repo-9-1-local/7fa2af80.pub
sudo apt-get update
sudo apt-get install cuda
export CUDA_HOME=/usr/local/cuda-9.1

#installing compilers with vesion 6
gcc -v
sudo apt-get install gcc-6 g++-6 gfortran-6
export CC=/usr/bin/gcc-6
export CXX=/usr/bin/g++-6
export CPP=/usr/bin/cpp-6
export LD=/usr/bin/gcc-6
export FC=/usr/bin/gfortran-6
alias gcc='gcc-6'
alias cc='gcc-6'
alias g++='g++-6'
alias c++='c++-6'
alias gfortran='gfortran-6'
gcc -v

#installing Amber18
tar jxvf Amber18.tar.bz2
cd $AMBERHOME
make clean
./configure -cuda gnu
make install

So even when using gcc-6/gfortran-6 for compilation I still got the error because there is no way to stop cuda-9.1 from installing via gcc-7.

error from make install is below:

In file included from /usr/local/cuda-9.1/bin/../targets/x86_64-linux/include/host_config.h:50:0,
                 from /usr/local/cuda-9.1/bin/../targets/x86_64-linux/include/cuda_runtime.h:78,
                 from <command-line>:0:
/usr/local/cuda-9.1/bin/../targets/x86_64-linux/include/crt/host_config.h:121:2: error: #error -- unsupported GNU version! gcc versions later than 6 are not supported!
 #error -- unsupported GNU version! gcc versions later than 6 are not supported!
  ^~~~~
Makefile:12: recipe for target 'core_kernels.o' failed
make[5]: *** [core_kernels.o] Error 1
make[5]: Leaving directory '/home/yazan/amber18/AmberTools/src/cpptraj/src/cuda_kernels'
Makefile:83: recipe for target 'cuda_kernels/libcpptraj_cuda.a' failed
make[4]: *** [cuda_kernels/libcpptraj_cuda.a] Error 2
make[4]: Leaving directory '/home/yazan/amber18/AmberTools/src/cpptraj/src'
Makefile:10: recipe for target 'install' failed
make[3]: *** [install] Error 2
make[3]: Leaving directory '/home/yazan/amber18/AmberTools/src/cpptraj'
Makefile:482: recipe for target 'build_cpptraj' failed
make[2]: *** [build_cpptraj] Error 2
make[2]: Leaving directory '/home/yazan/amber18/AmberTools/src'
Makefile:446: recipe for target 'cuda_serial' failed
make[1]: *** [cuda_serial] Error 2
make[1]: Leaving directory '/home/yazan/amber18/AmberTools/src'
Makefile:7: recipe for target 'install' failed
make: *** [install] Error 2


________________________________
From: Yazan Haddad <yazanhaddad.hotmail.com>
Sent: Monday, January 7, 2019 5:07 PM
To: amber.ambermd.org
Subject: [AMBER] Amber installation

Dear colleagues,

I wonder if you can help me with installation issues.
After installing Ambertools18, I then installed cuda-9.1 (because cuda-10 was not compatible with amber18) and then started (./configure -cuda gnu).
When I did the (make install), there was a conflict in gcc compiler compatibility as shown in the log below. Unfortunately cuda-9.1 automatically updates the compiler to gcc-7.
I looking forward to hearing from you,
kindly,
Yazan



/usr/local/cuda-9.1/bin/nvcc -gencode arch=compute_30,code=sm_30 -gencode arch=compute_50,code=sm_50 -gencode arch=compute_52,code=sm_52 -gencode arch=compute_53,code=sm_53 -gencode arch=compute_60,code=sm_60 -gencode arch=compute_61,code=sm_61 -gencode arch=compute_60,code=sm_70 -Wno-deprecated-declarations -use_fast_math -O3 -ccbin g++ -o cuda_mg_wrapper.o -c cuda_mg_wrapper.cu
In file included from /usr/local/cuda-9.1/bin/../targets/x86_64-linux/include/host_config.h:50:0,
                 from /usr/local/cuda-9.1/bin/../targets/x86_64-linux/include/cuda_runtime.h:78,
                 from <command-line>:0:
/usr/local/cuda-9.1/bin/../targets/x86_64-linux/include/crt/host_config.h:121:2: error: #error -- unsupported GNU version! gcc versions later than 6 are not supported!
 #error -- unsupported GNU version! gcc versions later than 6 are not supported!
  ^~~~~
Makefile:175: recipe for target 'cuda_mg_wrapper.o' failed
make[2]: *** [cuda_mg_wrapper.o] Error 1
make[2]: Leaving directory '/home/yazan/amber18/AmberTools/src/pbsa'
Makefile:446: recipe for target 'cuda_serial' failed
make[1]: *** [cuda_serial] Error 2
make[1]: Leaving directory '/home/yazan/amber18/AmberTools/src'
Makefile:7: recipe for target 'install' failed
make: *** [install] Error 2
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Received on Tue Jan 08 2019 - 00:00:02 PST
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