Restarting calculations

Starting with Version 1.9, WEASEL supports restarting an interrupted job. For example, a simple WEASEL job is started and at some point aborted by user using Ctrl+c.

$ weasel water.smi -gas

The report file would look as follows (skipping header):

[...]

Starting job: weasel water.smi -gas

[...]

                                 ##############################
                                 *     COMMENCING ACTIONS     *
                                 ##############################
 ===  Starting Action 1.  ===
 ==    PREOPTIMIZATION     ==
 ============================
 Running otool_xtb water_PreOpt.xyz -P 4 --opt vtight --namespace water_PreOpt --alpb H2O > water_PreOpt.out
 Preoptimization converged!
 Adding energy -3181.814679 kcal/mol to summary file.
 ~~~~~   Result Action 1.   ~~~~
 ~~~  Action 1. completed!   ~~~
 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

 ===  Starting Action 2.  ===
 ==      OPTIMIZATION      ==
 ============================
 Starting optimization...
 Running orca water_Opt.inp -wdir water/Opt > water_Opt.out
 Optimization converged!
 Adding energy -47982.019738 kcal/mol to summary file.
 ~~~~~   Result Action 2.   ~~~~
 ~~~  Action 2. completed!   ~~~
 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

 ===  Starting Action 3.  ===
 ==    DFT Calculation     ==
 ============================
 Starting B3LYP calculation using def2-TZVP basis set...
 Running orca water_SP_DFT.inp -wdir water/SP_DFT > water_SP_DFT.out
 ^C

 KEYBOARD INTERRUPT was caught.

 Aborting...

 WEASEL terminated with ERRORs

WEASEL was interrupted while performing Action 3. In order to restart the job, just call WEASEK like this: weasel -restart </path/to/mainjobdir>. WEASEL should also be called from the same folder as used for the original job.

The report file of the restarted job would look as follows (skipping headers)

                                ##############################
                                *     COMMENCING ACTIONS     *
                                *        (Restarted)         *
                                ##############################
===  Starting Action 1.  ===
==    PREOPTIMIZATION     ==
============================
Post-Processing only. Not running job, but expecting output water_PreOpt.out
Preoptimization converged!
Adding energy -3181.814679 kcal/mol to summary file.
~~~~~   Result Action 1.   ~~~~
~~~  Action 1. completed!   ~~~
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

===  Starting Action 2.  ===
==      OPTIMIZATION      ==
============================
Starting optimization...
Post-Processing only. Not running job, but expecting output water_Opt.out
Optimization converged!
Adding energy -47982.019738 kcal/mol to summary file.
~~~~~   Result Action 2.   ~~~~
~~~  Action 2. completed!   ~~~
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

===  Starting Action 3.  ===
==    DFT Calculation     ==
============================
Starting B3LYP calculation using def2-TZVP basis set...
Running /opt/orca/orca-5.0.3-f.0_linux_x86-64/bin/orca water_SP_DFT.inp -wdir /tmp/water/SP_DFT > water_SP_DFT.out
SCF converged!
Done!
Adding energy -47958.336286 kcal/mol to summary file.
~~~~~   Result Action 3.   ~~~~
~~~  Action 3. completed!   ~~~
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
####################################     ACTIONS CONCLUDED     #####################################

*************************
     ACTIONS SUMMARY
*************************
3 of 3 actions were completed successfully:
     1: Preoptimization of 'water' using XTB.
     2: Optimization of 'water' using BP86 with def2-TZVP(-F) basis set.
     3: DFT single point calculation of 'water' using 'B3LYP' with def2-TZVP basis set.

*****************
     TIMINGS
*****************
Timings for job 'water' (in HH:MM:SS.s)
Overall Time              :  00:00:01.4
---------- Individual Timings ----------
Preoptimization           :  00:00:00.0
Optimization              :  00:00:00.0
DFT SP calculations       :  00:00:01.3
SMILES string conversion  :  00:00:00.0
Time not assigned         :  00:00:00.0

WEASEL terminated successfully

Actions 1 and 2 were skipped and only the post-processing was performed, while Action 3 was started anew. The report file will be called .restarted.report, same goes for the summary file, as well as any warning or error file, which may be created.

Important

WEASEL's restart feature is completely based on the .restart.tsv.bz2 file located in every mainjob dir. If the file is missing or corrupted, a restart is not possible and all actions of a job have to re-performed.

Note

The restart file also contains the original command line arguments used, therefore, -restart </path/to/mainjobdir> can be used without the need to provide any additional command line arguments. WEASEL practically also allows restarting a job using different keywords for actions that have not been performed yet, e.g. using r2SCAN instead of r2SCAN-3c for optimization. But this will likely lead to unexpected results!