From 0dadb7f0a66a0d68d48db84a9f3b3f5b6f81345f Mon Sep 17 00:00:00 2001 From: Aliaksandr Yakutovich Date: Wed, 13 Mar 2024 13:27:51 +0000 Subject: [PATCH] Make the example_base_md_restart.py work. --- examples/workchains/example_base_md_restart.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/examples/workchains/example_base_md_restart.py b/examples/workchains/example_base_md_restart.py index ac82722c..309fa4f9 100644 --- a/examples/workchains/example_base_md_restart.py +++ b/examples/workchains/example_base_md_restart.py @@ -47,7 +47,7 @@ def example_base(cp2k_code): { "GLOBAL": { "RUN_TYPE": "MD", - "WALLTIME": "00:00:50", # too short + "WALLTIME": "00:00:30", # too short }, "FORCE_EVAL": { "METHOD": "Quickstep", @@ -96,7 +96,8 @@ def example_base(cp2k_code): "MD": { "THERMOSTAT": {"CSVR": {}, "TYPE": "csvr"}, "BAROSTAT": {}, - "STEPS": 10, + "MAX_STEPS": 8, + "STEPS": 10000, "ENSEMBLE": "npt_f", "TEMPERATURE": 300.0, },