send_gauss command

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_vi and remote_molden tools (see bellow).

send_gauss is used as follows:

send_gauss input_file queue_or_walltime core_number [mem] [torque options]

where:

• 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.

Examples

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 niri@ehu.es -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

If qsub is executed without arguments:

qsub

this will ask some questions and send the jobs.

Traditional qsub

We can built our own script for torque. [intlink id=”237″ type=”post” target=”_blank”]Examples[/intlink].

Job monitoring

The remote_vi and remote_molden tools allow to watch the .log file and plot it with Molden. For this job have to be submitted with send_gaussian o interactive qsub. It is used as follows

remote_vi 2341
remote_molden 2341

or

remote_vi 2341.arina
remote_molden 2341.arina

where 2341(.arina) is the queue  job id.