From cd8856002f24e2e5498cd521ec476ef9b257645b Mon Sep 17 00:00:00 2001 From: Matthew Date: Thu, 7 Mar 2024 10:31:40 +0000 Subject: [PATCH 1/2] Fix for issue when restarting in the absence of a checkpoint file --- src/somd2/runner/_runner.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/somd2/runner/_runner.py b/src/somd2/runner/_runner.py index 45f3f2e..936cfc8 100644 --- a/src/somd2/runner/_runner.py +++ b/src/somd2/runner/_runner.py @@ -782,8 +782,10 @@ def _run(sim, is_restart=False): ).clone() except: _logger.warning( - f"Unable to load checkpoint file for {_lam_sym}={lambda_value}, starting from scratch." + f"Unable to load checkpoint file for {_lam_sym}={lambda_value}, starting from scratch. HERE" ) + system = self._system.clone() + is_restart = False else: aresame, reason = self._systems_are_same(self._system, system) if not aresame: @@ -816,7 +818,7 @@ def _run(sim, is_restart=False): else: system = self._system.clone() is_restart = False - if self._config.restart: + if is_restart: acc_time = system.time() if acc_time > self._config.runtime - self._config.timestep: _logger.success( From 32c085c9078d0fd836d01bbe5c3d817537806c2f Mon Sep 17 00:00:00 2001 From: Matthew Date: Thu, 7 Mar 2024 10:33:50 +0000 Subject: [PATCH 2/2] Revert change to warning string --- src/somd2/runner/_runner.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/somd2/runner/_runner.py b/src/somd2/runner/_runner.py index 936cfc8..0ab4f34 100644 --- a/src/somd2/runner/_runner.py +++ b/src/somd2/runner/_runner.py @@ -782,7 +782,7 @@ def _run(sim, is_restart=False): ).clone() except: _logger.warning( - f"Unable to load checkpoint file for {_lam_sym}={lambda_value}, starting from scratch. HERE" + f"Unable to load checkpoint file for {_lam_sym}={lambda_value}, starting from scratch." ) system = self._system.clone() is_restart = False