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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.

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.


next up previous contents
Next: 2.3 Searching help and Up: 2. Installing, Compiling, and Previous: 2.1 Installing   Contents
2024-02-14