Differences

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--- software:gaussian:caviness [2019-06-26 11:53] – [GPU Offload] anita
+++ software:gaussian:caviness [2023-06-27 11:22] (current) – anita
@@ Line 1: / Line 1: @@
-====== Gaussian on Caviness ======
+====== Gaussian and GaussView on Caviness ======
-A template Slurm job submission script for batch Gaussian jobs is available at ''/opt/templates/slurm/applications/gaussian.qs''.  Copy and edit the template based on your job's resource needs; the comments in the template describe each Slurm option and environment variable present.  At the very least, the input file must be altered accordingly:
+<WRAP center round important 60%>
+The University of Delaware owns a site license to Gaussian software. Only cluster accounts using a UDelNet Id are covered by that license and have access to the software described on this page.  All users -- including HPC guest accounts -- are free to [[abstract:darwin:install_software:workgroup-sw|install their own copies]] of Gaussian software, either from [[https://gaussian.com/g16/g16_plat.pdf|binary packages]] or by compiling from source (Portland Group compilers are available to all cluster users).
+</WRAP>
+A Slurm job submission script template for batch Gaussian jobs is available at ''/opt/shared/templates/slurm/applications/gaussian.qs''.  Copy and edit the template based on your job's resource needs; the comments in the template describe each Slurm option and environment variable present.
+<note tip>It is a good idea to periodically check ''/opt/shared/templates/slurm/applications'' for changes in existing templates, or the addition of new templates, designed to provide the best performance for a particular version of Gaussian on that cluster.</note>
+At the very least, the Gaussian input file variable must be altered accordingly:
 <code>
@@ Line 10: / Line 18: @@
 </code>
-The template sources an external script to complete setup of the job environment, including fixup of the input file to account for CPU counts and memory limits imposed by Slurm, and specification of CPU and GPU bindings necessary for Gaussian '16 to utilize GPU offload.
+The template sources an external script to complete the setup of the job environment, including fixup of the input file to account for CPU counts and memory limits imposed by Slurm, and specification of CPU and GPU bindings necessary for Gaussian '16 to utilize GPU offload.
 ===== GPU Offload =====
@@ Line 34: / Line 42: @@
 $ sbatch --gres=gpu:p100:2 ...
 </code>
+===== GaussView =====
+When displaying to a Mac with XQuartz across an SSH tunnel, the following error occurs
+<code>
+    $ gview
+    [xcb] Unknown sequence number while processing queue
+    [xcb] Most likely this is a multi-threaded client and XInitThreads has not been called
+    [xcb] Aborting, sorry about that.
+    gview.exe: xcb_io.c:259: poll_for_event: Assertion `!xcb_xlib_threads_sequence_lost' failed.
+    Abort (core dumped)
+</code>
+or you may experience a "blank white square" X-window on the display rather than opening all the corresponding GUI X-windows for gview.
+The fix described on [[https://ps.uci.edu/greenplanet/Gaussian%20OSX%20error | using Gaussian Remotely via Mac OS X]] resulted in no more crash nor the "blank white square" X-window.  The ''enable_iglx'' flag is documented more extensively in [[https://www.visitusers.org/index.php?title=Re-enabling_INdirect_glx_on_your_X_server|Re-enabling INdirect GLX on your X server]].