![]() If you get an error about 'Missing or bad bad data' when reading a formatted checkpoint file (fchk), first run the program 'fix_form' on that file. add the line 'FORMCHK' as an additional keyword when creating your input file so you it will be readable on your Mac or PC.Īfter your run has completed to convert it. You should save your checkpoint files as 'formatted', i.e. Mac X11, Xquartz, the NX client, etc.) to use it.įor people using their own copy of GaussView on their Mac or PC Note you must be logged into Knot with an X11 capable program (e.g. ![]() You can view, draw, and analyze your Gaussian input/output using this program. You can use the Graphical interface Gaussview on Knot with the command 'gv'. Gaussian 16 installation instructions for mac how to#The newest version is quite similar to the old in terms of how to use it. GaussViewįor detailed instructions on Gaussivew, click here. "qstat -u paul" to show all of the jobs that the username 'paul' is running. Monitor the job execution with the 'showq', 'qstat -u' or 'squeue' command. It will ask you a few questions (about time limits, number of cores, etc.). Then, you simply submit it to the queue with Be careful to only specify as many cores (or less) than are on the node. Where the number is how many cores you want to use (in this case 12). (if you're a GaussView user, see here for additional info for how to set this up) To use multiple cores you must put the following at the top of your command file. For CNSI and MRL members, it's also available on the Guild cluster (also to 12 cores/node). Gaussian16 is available on Knot (up to 12 cores/node), Pod (up to 40 cores/node) and Braid (varying number of cores/node). When you login, you need to 'activate' Gaussian with the command module load chem/g16 There is also information in the top of log files after a run to be aware of. UCSB has a site license for Gaussian please review the agreement(which includes information about citing the use of the program) at the link at bottom of this page. You must be in the gaussian user group in order to use it. ![]() First, notify Paul Weakliem or Fuzzy Rogers that you wish to use Gaussian so your account can be enabled. ![]()
0 Comments
Leave a Reply. |
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |