Compile CPMD¶

Instructions on how to compile CPMD

Cloning CPMD¶

The svn version of CPMD can be obtained as follows (on the LCBC cluster it requires to log on station 66 or 56 to get svn working):

svn co --username bpj http://www.cpmd.org:81/repos/trunk cpmd

A current version can be updated with,

svn update

On the LCBC cluster at EPFL¶

This compilation is for production runs, it is an MPI version and it uses the intel compiler (the configuration file LINUX-X86_64-INTEL-IMPI-LXC-CLUSTER should be in be in [CPMD_ROOT_DIR]/CPMD/configure/).

Change directory to the main directory of the CPMD code) if you just cloned CPMD as stated above,
```
cd cpmd/CPMD/
```

Load modules

module load intel/15.0.3 intelmpi/5.1.1

Configure (enable QMMM, executable will be in bin_intel/bin/cpmd.x)
```
./configure.sh -qmmm -DEST=bin_intel LINUX-X86_64-INTEL-IMPI-LXC-CLUSTER
```
With new versions of CPMD it can be needed to set the maximum stack size to unlimited:
```
ulimit -s unlimited
```
Finally, compile CPMD (here with 16 cores):
```
cd bin_intel
make -j16
```

On my laptop¶

This compilation is for debugging, it is a serial version and it uses the gfortan-7 compiler (the configuration file LINUX-X86_64-GFORTRAN-LAPTOP should be in [CPMD_ROOT_DIR]/CPMD/configure/).

Make sure that the mkl library is available (should be in .bashrc file):

source /opt/intel/composer_xe_2015.2.164/mkl/bin/mklvars.sh intel64

From the CPMD main directory, configure and compile:

./configure.sh -debug -DEST=bin_gfortan LINUX-X86_64-GFORTRAN-LAPTOP
cd bin_gfortran
make -j8