send_espresso

To launch espresso calculations to the queue system the send_espresso script is available. Executing it, send_espresso [Enter], the syntax of the command is shown:

send_espresso input Executable Nodes Procs_per_node Time Mem [``Otherqueue options'' ]

Input	Name of the espresso input file without extension
Executable	Name of the espresso program you want to use: pw.x, ph.x, cp.x,…
Nodos	Number of nodes
Procs_per_node:	Is the number of processors per node
Time:	The walltime (in hh:mm:ss format) or the queue name
Mem	Memory in GB (without the unit)
[“Otras opciones de Torque”]	See example bellow

Examples

Example1: send_espresso job1 pw.x 1 4 04:00:00 1
Example2: send_espresso job2 cp.x 2 4 192:00:00 8 "-W depend=afterany:1234"
Example3: send_espresso job5 pw.x 4 8 192:00:00 8 "-m bea -M email@adress.com"

Traditional way

The executables can be found in /software/Espresso, for instance to execute pw.x in queue script use

source /software/Espresso/compilervars.sh
/software/Espresso/bin/pw.x -npool ncores < input_file > output_file

In the -npool ncores option substitute ncores by the number of cores of the job.