Install Intel Compiler with MPI_cuda on Ubuntu bash shell

Install OpenMPI with Intel compilerA. Prerequisites:
- Enable Ubuntu Bash Shell for Windows 10:

           https://docs.microsoft.com/en-us/windows/wsl/install-win10

- When apt-get install is unable to locate a package, try

1. Make sure you have enabled Ubuntu repositories:

sudo add-apt-repository main
sudo add-apt-repository universe
sudo add-apt-repository restricted
sudo add-apt-repository multiverse

2. Don't forget to update (make apt aware of your changes):

sudo apt-get update

3. Finally install the package:

sudo apt-get install <package>

B. install Intel compiler:

Dependencies You will need to install GCC C and C++ compilers on all the machines.

sudo apt-get install gcc
sudo apt-get install gcc-c++

go to folder contain source code Intel (create folder c:/Ubuntu/local )
    cd /mnt/c/Ubuntu/local$

extract the tgz file by running:

tar -xvf opt-intel-11.1.059.tar

(this complier just need to unpack)

Downloand NAMD Source Code

Step 2: Extract the package of NAMD

$ tar -xvf NAMD_2.12_Source.tar.gz
$ cd NAMD_2.12_Source          # let call it is $NAMD_SRC

Step 3: Building TCL-8.5.9 and FFTW libraries

(cd to NAMD_2.12_Source if you're not already there)

wget http://www.ks.uiuc.edu/Research/namd/libraries/fftw-linux-x86_64.tar.gz 
tar xzf fftw-linux-x86_64.tar.gz 
mv linux-x86_64 fftw

wget http://www.ks.uiuc.edu/Research/namd/libraries/tcl8.5.9-linux-x86_64.tar.gz 
wget http://www.ks.uiuc.edu/Research/namd/libraries/tcl8.5.9-linux-x86_64-threaded.tar.gz 
tar -xvf tcl8.5.9-linux-x86_64.tar.gz 
tar -xvf tcl8.5.9-linux-x86_64-threaded.tar.gz 
mv tcl8.5.9-linux-x86_64 tcl 
mv tcl8.5.9-linux-x86_64-threaded tcl-threaded

Step 4: Building CHARM-6.7.1

$ cd NAMD_2.12_Source          
$ tar -xvf charm-6.7.1.tar
$ cd charm-6.7.1
./build charm++ {arch} {C compiler} {Fortran compiler} {other options} 

$ MPICXX=mpiicpc CXX=icpc ./build charm++  mpi-linux-x86_64 mpicxx ifort --with-production --no-shared -O3 -DCMK_OPTIMIZE=1

$ cd $NAMD_SRC

Step 5: Compile NAMD.
Make sure you're in the main NAMD directory, then configure and run make:

$ ./config Linux-x86_64-icc --charm-arch mpi-linux-x86_64-ifort-mpicxx
$ cd Linux-x86_64-icc
$ make -j16

You should see the namd2 executable

Step 10: mpirun

$ mpirun -np 32 -machinefile $MACHINEFILE namd2  something.conf > job$LSB_JOBID.log

References:

1) “Unable to locate package” while trying to install packages with APT
2) How to Setup the Intel Compilers on a Cluster

3)