General Information
GULP is a program for performing a variety of types of simulation on materials using boundary conditions of 0-D (molecules and clusters), 1-D (polymers), 2-D (surfaces, slabs and grain boundaries), or 3-D (periodic solids). The focus of the code is on analytical solutions, through the use of lattice dynamics, where possible, rather than on molecular dynamics. A variety of force fields can be used within GULP spanning the shell model for ionic materials, molecular mechanics for organic systems, the embedded atom model for metals and the reactive REBO potential for hydrocarbons. Analytic derivatives are included up to at least second order for most force fields, and to third order for many.
How to Use
First, before you use it, be aware of its usage conditions.
send_gulp
- To send GULP to the queue system use the send_gulp utility. When executed,
shows the command syntax, which is summarized below: - send_gulp JOBNAME NODES PROCS_PER_NODE TIME [ MEM ] [``Other queue options'' ]
| JOBNAME: | Is the name of the input with extension. |
| NODES: | Number of nodes. |
| PROCS: | Number of processors. |
| TIME: | Time requested to the queue system, format hh:mm:ss. |
| MEM: | Optional. Memory in Gb ( It will used 1GB/core if not set). |
| [``Other Torque Options'' ] | Optional. There is the possibility to pass more variables to the queuing system. See examples below. More information about this options |
Examples
We send the GULP input job1 to 1 node, 4 processors on that node, with a requested time of 4 hours :
send_gulp job1.gin 1 4 04:00:00
We send job2 to 2 compuation nodes, 8 processors on each node, with a requested time of 192 hours, 8 GB of RAM and to start running after work 1234.arinab is finished:
send_gulp job2.gin 2 8 192:00:00 8 ``-W depend=afterany:1234'
We send the input job3 to 4 nodes and 4 processors on each node, with arequested time of 200:00:00 hours, 2 GB of RAM and we request to be send an email at the beginning and end of the calculation to the direction specified.
send_gulp job.gin 4 4 200:00:00 2 ``-m be -M mi.email@ehu.es''
send_gulp command copies the contents of the directory from which the job is sent to /scratch or / gscratch, if we use 2 or more nodes. And there is where the calculation is done.
Jobs Monitoring
To facilitate monitoring and/or control of the GULP calculations, you can use remote_vi
remote_vi JOBID
It show us the *.out file (only if it was sent using send_lmp).