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Author SHA1 Message Date
Wirawan Purwanto
e828a16a49 * Expanded support to Wahab. 
Last updated 2021-03-02.
 2021-06-29 13:25:15 -04:00
Wirawan Purwanto
cc95430e06 * Added lmod module for OPENIB-based nwchem installation on Wahab. 2021-04-20 00:29:57 -04:00
Wirawan Purwanto
f9d350aa7c * Added make-based install procedure for nwchem 7.0.0. 2021-04-20 00:29:27 -04:00
Wirawan Purwanto
9e7c5b3312 * Modularize & tidied up the nwbuild05 script. 2021-04-20 00:28:39 -04:00
Wirawan Purwanto
b3f1877f73 * Initial version of nwchem "build05": Using "OPENIB" backend. 2021-04-15 12:41:17 -04:00
Wirawan Purwanto
67c05e7efd * Added small build notes for nwchem on Wahab. 2021-04-15 12:40:55 -04:00
Wirawan Purwanto
08dfff3ce4 * Modifications for building armci-mpi on the Wahab's install location. 2021-04-15 12:40:36 -04:00
Wirawan Purwanto
8cf081b4b1 * Copied armci-mpi build script from ODU container repo. 
This is taken from commit #dd7cf94ecdb1c1368fed2458c4f45bd95e1a140c
   from ODU container repo. No changes were made at all.
 2021-04-14 12:01:31 -04:00
Wirawan Purwanto
b97592a8c7 * Copied "build04" nwchem build script from ODU container repo. 
This is taken from commit #a278c9cb246fc267f93018e607856c1141942d32
  from ODU container repo. No changes were made at all.
 2021-04-14 11:36:44 -04:00
Wirawan Purwanto
d68c1cc608 * Wahab: Imported comsol-51, last modified 2021-02-11 to accommodate 
launching from another SLURM job (e.g. OOD virtual desktop interface).
 2021-02-12 15:16:43 -05:00
Wirawan Purwanto
0331ea6ed3 * Committed: Original user-invocable "qe-<VERSION>" from Wahab. 
Signatures:
    # -rwxr-xr-x 1 wpurwant users 520 2020-03-10 14:39:05 qe-6.3
    # -rwxr-xr-x 1 wpurwant users 514 2020-03-10 14:29:54 qe-6.4
    # -rwxr-xr-x 1 wpurwant users 531 2020-03-10 14:28:29 qe-6.4-intel
    # bda38c3efc9bb0f83db351924e06da43  qe-6.3
    # 2b2e9ec9c641dd60206776a5a80c75a3  qe-6.4
    # 083455403fa47897c4d6e7ce6d591f9a  qe-6.4-intel
    # 8d29ad9caa756b55747e58a06c39aa59576a896b  qe-6.3
    # 1443cdb47e4340be1106d4e80ba3dc47717d9ca1  qe-6.4
    # 1bf39ffc828cdc784658ea510fbda0602d34e237  qe-6.4-intel
 2021-01-28 09:54:38 -05:00
Wirawan Purwanto
e9597af157 * Minor typographical improvements. 2021-01-28 09:43:50 -05:00
Wirawan Purwanto
dda0e1b7ad * ARCHIVE: Imported some tools from my stats work back in 2016. 
Warning: These tools are obsolete, and may or may not work.
  Orig-cwd: TURING:/home/wpurwant/hpc-explore/turing-hw/tests20160826
  Sigs:
    # -rwx------ 1 wpurwant users 214 2016-09-13 11:58:21 show-disabled-nodes2.awk
    # -rwx------ 1 wpurwant users 111 2016-08-26 13:10:14 show-disabled-nodes.sh
    # -rwx------ 1 wpurwant users 122 2016-08-26 10:25:16 show-node-summary.sh
    # -rwx------ 1 wpurwant users 153 2016-08-26 12:06:25 show-non-full-nodes.sh
    # 71c64a7e6cd9df34ca6a9348ebc44ab1  show-disabled-nodes.sh
    # 8a3570829d132c526cc44adf72212887  show-disabled-nodes2.awk
    # ebbc0642cd29a1575670c86629d89c72  show-node-summary.sh
    # 5eee777a8380333654d3a06e3482f38e  show-non-full-nodes.sh
    # dfb36573c6d758bc675f70247ff0befe9ddbe365  show-disabled-nodes.sh
    # d1995fc91d402c9dcc30adc0b461e2beaa25ab67  show-disabled-nodes2.awk
    # 3267d169b476396d66f6127e1343bd7c23b37e1f  show-node-summary.sh
    # 18673a78914d9cce47c95d4fd5146805fc227416  show-non-full-nodes.sh
 2021-01-26 10:59:44 -05:00
Wirawan Purwanto
9429ad3697 * Added capability to parse & create scratch dirs. 2020-12-09 17:37:06 -05:00
Wirawan Purwanto
7dc03821a8 * g09slurm initial update: correctly parse nprocshared / nproc in link0 
command in a case-insensitive manner.
 2020-12-09 13:35:21 -05:00
Min Dong
19eacfbf54 * Committed: Original user-invocable "g09slurm" from Wahab 
and the "g09.slurm" backend script.

  Signatures:
    # -rwxr-xr-x 1 wpurwant users  394 2020-09-10 01:06:20 g09.slurm
    # -rwxr-xr-x 1 wpurwant users 1120 2019-09-16 15:24:20 g09slurm
    # 387f828b04454678b23b05af61e4f334  g09.slurm
    # 9ee4bfcfad766165a81239cb13d7ef30  g09slurm
    # e0dbc8b24aeecbbecf7255a3e3f84dc3fc3a422f  g09.slurm
    # d5a33e554766c41f17f6839242c5c7f4d60e7fe4  g09slurm

  g09.slurm is originally located at
  /cm/shared/apps/gaussian/g09revD.01/script/g09/script/g09.slurm
 2020-12-09 13:32:14 -05:00
Wirawan Purwanto
19c833c3ff * sinfo-report-node-stats.sh: Simple tool to report status of compute 
nodes based on SLURM's "sinfo" output.
 2020-06-29 13:30:04 -04:00
Wirawan Purwanto
18d79dd34b * On custom sacct1.sh, include job (most recent) state as well. 2020-06-21 17:45:23 -04:00
Wirawan Purwanto
d384d0320d * Added explicitly headless option (--headless). 
* Increased wait time to 5 minutes.
 2020-01-17 13:58:59 -05:00
Wirawan Purwanto
c2a5ae8863 * slurm: Modified fields to print by default. 2019-11-25 11:12:43 -05:00
Wirawan Purwanto
32b82db7a3 * slurm: Added custom sacct wrapper script which contains my preferences. 2019-07-19 14:58:47 -04:00
Wirawan Purwanto
db2ca075ed * Must re-add SLURM if it is not loaded. 2019-04-25 17:35:34 -04:00
Wirawan Purwanto
a65338a8bf * Added "wgo" (what's going on) to check the status of processes 
on login node. Currently supposed to be used for Turing only.
 2019-04-25 17:34:23 -04:00
Wirawan Purwanto
1387997010 * Prints an error message and quit in case Jupyter 
did not start after 2 minutes.
 2019-03-27 13:49:19 -04:00
Wirawan Purwanto
ba6c9f53ed * Added accommodation for Anaconda as well as site-provided python. 
* Added support for fully headless mode (connect via local browser).
* Added some safeguards against job failing to start due to executable
  not found, etc.
 2019-03-27 13:28:33 -04:00
Wirawan Purwanto
1c8a5da492 * Imported launch_jupyter from Turing. 
Originally furnished by Min Dong, 2019-03-01 14:30 EST.
 2019-03-27 11:25:32 -04:00
Wirawan Purwanto
28eb7a0d98 * sq: Customizable squeue wrapper: introduce new defaults / default 
behavior on squeue.
 2018-07-20 11:20:22 -04:00
Wirawan Purwanto
94e0aa9490 * jupyter-anaconda2: A script that will start Jupyter notebook process 
for Anaconda2 distribution.

  Note: for now it is a script that has to be submitted in the compute
  node. I will upgrade this to become a self-submitting script eventually.
 2018-07-20 09:19:59 -04:00
Wirawan Purwanto
95034685ff * interact: Tool to allocate an interactive session on a regular 
compute node under SLURM.
 2018-06-01 12:50:56 -04:00
Wirawan Purwanto
dbce662c5a * interact-gpu: Tool to allocate an interactive session on a GPU 
compute node under SLURM.
 2018-06-01 12:49:31 -04:00
Wirawan Purwanto
82ea3bc689 * Archived: SGE version of pwscf-5.3 script. 2017-05-24 14:37:32 -04:00
Wirawan Purwanto
9c82c4d465 * Update bash module support: with recent changes on Turing, 
'module' seems to be supported out of the box for bash.
  If 'module' environment is detected, we skip the initiation step.
 2017-05-24 14:28:24 -04:00
Wirawan Purwanto
68c0e70d4d * Added "regular" runsas which runs with more limited memory. 2016-11-10 12:48:43 -05:00
Wirawan Purwanto
27b8ccd6ae * Added runsas-himem from earlier consultation this year. 2016-11-10 12:45:29 -05:00
Wirawan Purwanto
df6facce86 * pwscf: Ad-hoc fix for Turing after 2016 upgrade. 
We force using the old (TCL) module system since the new module
  system (LMOD) always executes itself whenever a bash batch script
  is executed on Turing right now.
 2016-11-07 11:57:34 -05:00
Wirawan Purwanto
739d765f53 * Added convenience for gathering & analyzing CPUs on the cluster. 
* Documentation update.
 2016-10-31 15:21:10 -04:00
Wirawan Purwanto
aa597b907c * In hoststats subcommand: Also print node status flags if they exist. 2016-10-20 10:11:18 -04:00
Wirawan Purwanto
999fe5f571 * Add more info to gather. 2016-10-20 10:10:31 -04:00
Wirawan Purwanto
cabacb58cb * Also added dump for mount points and disk free for compute nodes. 2016-09-26 13:04:30 -04:00
Wirawan Purwanto
b6d22cf68b * Added "hoststats" subcommand for summarizing host occupancy statistics 
irrespective of queue.
 2016-09-20 17:47:24 -04:00
Wirawan Purwanto
ebdc93e80f * Also collect dmesg snapshot. 2016-09-20 17:46:50 -04:00
Wirawan Purwanto
879927f16e * Added python workbench hpl_timing, for estimating/analyzing HPL timing. 2016-09-20 17:46:19 -04:00
Wirawan Purwanto
d6d71364de * Imported initial tools for extracting HPL benchmark results. 2016-09-20 17:44:39 -04:00
Wirawan Purwanto
483c6874c0 * Use getopt to handle command-line option. 
* Include a help command.
 2016-09-14 13:39:55 -04:00
Wirawan Purwanto
67bc899f4a * Fixes for unhandled/unrecognized command options. 
* Documentation update.
* Added help command.
 2016-09-14 13:38:29 -04:00
Wirawan Purwanto
850bd34377 * Documentation update. 2016-09-14 10:29:46 -04:00
Wirawan Purwanto
e382a5eb35 * Minor fix to strip domain name (can be truncated). 2016-09-14 10:27:45 -04:00
Wirawan Purwanto
f06803ba6c * show-node-status.py: A toolbox to analyze node status returned by SGE. 2016-09-14 10:16:35 -04:00
Wirawan Purwanto
acfb11e010 * Initial form of documentation. 2016-09-09 16:50:40 -04:00
Wirawan Purwanto
04515dcd35 * Allow external qstat-f file for raw node status dump. 2016-09-09 16:41:15 -04:00