![]() SCM_QESTARTCMD_OPTIONS: Options, to be passed to the QE start command defined by SCM_QESTARTCMD. Might need to be changed when running jobs with the Quantum ESPRESSO through a batch system. ![]() If not set, srun will be used if running under SLURM (aka SLURM_JOB_ID is set), and exec will be used otherwise. SCM_QESTARTCMD: Command called to launch Quantum ESPRESSO binaries (like pw.x, projwfc.x, …). The Quantum ESPRESSO binaries (like pw.x, projwfc.x, …) of the local QE version should then be accessible on $PATH. SCM_USE_LOCAL_QE: When set, instead using the AMSpackage version of Quantum ESPRESSO, use a local version of QE. How exactly they are launched can be influenced through a number of environment variables: The Quantum ESPRESSO binaries are executed by the AMS driver using the $AMSBIN/startqe script. To run ams in serial we recommend setting the environment variable SCM_DISABLE_MPI=1, as this will make sure that the AMS driver is not launched through mpirun (or a batch system specific equivalent launcher such as srun on SLURM). This will still let you run pw.x (Quantum ESPRESSO) in parallel. That version contains some modifications by SCM that makes it compatible with the AMS driver. Quantum ESPRESSO should be installed through the package manager as explained above. ![]() How to run Quantum ESPRESSO via AMS driver ¶ This is the recommended way to install Quantum ESPRESSO. This will install a version of Quantum ESPRESSO 7.1 that has been modified to support communicating with the AMS driver via the AMSpipe interface. Use the AMSpackages package manager to install Quantum ESPRESSO. This means that it can be used with all tasks from the AMS driver and from Python with PLAMS. The QuantumESPRESSO engine for the AMS driver is not yet available on Windows. This manual does not apply to Quantum ESPRESSO in the AMS GUI (AMSinput). You can only use this feature from the command-line or PLAMS. This manual applies only to AMS2023 or later, where QuantumESPRESSO exists as an AMS engine.
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