2.2 Compiling

In order to compile THERMO_PW, the main Makefile and the files install/ makedeps.sh and install/plugins_makefile of QUANTUM ESPRESSO must be changed. This is done by giving the command make join_qe inside the thermo_pw directory. This command exchanges the thermo_pw files with those of the QUANTUM ESPRESSO package.

Typing make thermo_pw inside the main QUANTUM ESPRESSO directory, or make inside the thermo_pw directory, produces the executable thermo_pw/ src/thermo_pw.x that appears in the QUANTUM ESPRESSO bin/ directory. A few other tool codes are produced as well and linked in the QUANTUM ESPRESSO bin/ directory.

With the some versions of QE the sequence of commands which is known to compile thermo_pw is the following:

Untar qe (with the version you want to run)
tar -xzvf qe.tgz
cd main qe directory
tar -xzvf thermo\_pw.tzg
cd thermo_pw
make join_qe
cd ..
./configure
make thermo_pw

Running ./configure before make join_qe might not work properly. To run thermo_pw with GPU you need a pgi fortran compiler and should run configure with a command similar to:

./configure --with-cuda=$CUDA_ROOT --with-cuda-runtime=11.8 
--with-cuda-cc=80 --with-scalapack=no --with-cuda-mpi=yes

Please check on your system which is the correct version of cuda-runtime and of cuda-cc. The numbers given here are indicative.

Starting from version 1.5.1 thermo_pw can be compiled also with cmake. The command make join_qe substitutes the CMakeLists.txt file of QE with the one contained in thermo_pw. After writing make join_qe follow the QE instructions to compile using cmake. Two new commands are available: make thermo_pw produces thermo_pw.x and make tpw_tools produces the tools codes.

THERMO_PW has been written on a PC with the Linux operating system using a gfortran compiler and openMPI parallelization. It has been run in parallel on a Linux cluster with several hundreds processors. It has not been tested with other combinations of computer/operating system, but it is supposed to run on the same systems where QUANTUM ESPRESSO runs. If you have a machine in which you can compile and run QUANTUM ESPRESSO but not thermo_pw, please report the problem.