seend_gauss command submits G09 jobs.
We recommend to use the
send_gauss command. This command will prepare the Torque scritp and submit it to the queue. The .log file will remain in the /scratch of the node, but it could be visualized with the
remote_molden tools (see bellow).
send_gauss is used as follows:
send_gauss input_file queue_or_walltime core_number [mem] [torque options]
input_file: Is the Gaussian input file without the .com extension.
queue_or_walltime: Is the walltime in hh:mm:ss format or alternatively select the queue name.
ncore_number: Is the core number, it have to be less than 8 or a multiple of 8. It is possible to add node properties, for example 8:itaniumb.
mem: Is the memoru in GB.
- [torque options]: Advanced option for Torque.
send_gauss h2o p_slow 8
Will submit the h2o.com job to 8 cores through the p_slow queue, the memory will be set automatically to nproc*900mb, ie, 7200 mb.
send_gauss h2o p_slow 16 20
Will submit the h2o.com job to 2 nodes and 16 cores through the p_slow queue and 20 GB of RAM.
send_gauss h2o 23:00:00 16:xeon 4 ``-m be -M firstname.lastname@example.org -W depend=afterany:4827''
Will submit the h2o.com job to 2 nodes and 16 xeon cores with 23 hours of walltime and 4 GB of RAM. The job will send and email at the beginning and when finishing the job. In addition, it will not start untill job 4827 finish.
qsub interactive command
qsub is executed without arguments:
this will ask some questions and send the jobs.
We can built our own script for torque. [intlink id=”237″ type=”post” target=”_blank”]Examples[/intlink].
remote_molden tools allow to watch the .log file and plot it with Molden. For this job have to be submitted with
interactive qsub. It is used as follows
remote_vi 2341 remote_molden 2341
remote_vi 2341.arina remote_molden 2341.arina
where 2341(.arina) is the queue job id.