From 0ecc72117dc900faca73c845b81933eeefdc2acc Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Tue, 10 Mar 2026 10:50:16 +0000 Subject: [PATCH 1/5] Synchronise trajectory frames with GCMC water residue state. --- src/somd2/runner/_repex.py | 41 +++++++++++++++++--------------------- 1 file changed, 18 insertions(+), 23 deletions(-) diff --git a/src/somd2/runner/_repex.py b/src/somd2/runner/_repex.py index 84e01f9..107d929 100644 --- a/src/somd2/runner/_repex.py +++ b/src/somd2/runner/_repex.py @@ -1242,28 +1242,6 @@ def _run_block( # Draw new velocities from the Maxwell-Boltzmann distribution. dynamics.randomise_velocities() - # Perform a GCMC move. For repex this needs to be done before the - # dynamics block so that the final energies, which are used in the - # repex acceptance criteria, are correct. - if is_gcmc and gcmc_sampler is not None: - # Push the PyCUDA context on top of the stack. - gcmc_sampler.push() - - # Perform the GCMC move. - _logger.info(f"Performing GCMC move at {_lam_sym} = {lam:.5f}") - gcmc_sampler.move(dynamics.context()) - - # Remove the PyCUDA context from the stack. - gcmc_sampler.pop() - - # A frame was saved at the end of the last cycle, so write - # the current ghost water residue indices to file. This is - # done here, immediately after the GCMC move, since the - # sampler state is only updated during GCMC moves and waters - # may have moved in/out of the GCMC sphere during dynamics. - if write_gcmc_ghosts: - gcmc_sampler.write_ghost_residues() - # Run the dynamics. dynamics.run( self._config.energy_frequency, @@ -1290,8 +1268,25 @@ def _run_block( # Set the state. self._dynamics_cache.save_openmm_state(index) - # Save the GCMC state. + # Perform a GCMC move and write ghost water residue indices after + # dynamics so that the ghost state is temporally consistent with + # the saved frame. if gcmc_sampler is not None: + if is_gcmc: + # Push the PyCUDA context on top of the stack. + gcmc_sampler.push() + + # Perform the GCMC move. + _logger.info(f"Performing GCMC move at {_lam_sym} = {lam:.5f}") + gcmc_sampler.move(dynamics.context()) + + # Remove the PyCUDA context from the stack. + gcmc_sampler.pop() + + if write_gcmc_ghosts: + gcmc_sampler.write_ghost_residues() + + # Save the GCMC state. self._dynamics_cache.save_gcmc_state(index) # Get the energy at each lambda value. From 36a4bdf70d5a8105b1829600bd69008ad910a76d Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Tue, 10 Mar 2026 16:43:57 +0000 Subject: [PATCH 2/5] Save the OpenMM state after a GCMC move. --- src/somd2/runner/_repex.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/somd2/runner/_repex.py b/src/somd2/runner/_repex.py index 107d929..7c63578 100644 --- a/src/somd2/runner/_repex.py +++ b/src/somd2/runner/_repex.py @@ -1265,9 +1265,6 @@ def _run_block( ), ) - # Set the state. - self._dynamics_cache.save_openmm_state(index) - # Perform a GCMC move and write ghost water residue indices after # dynamics so that the ghost state is temporally consistent with # the saved frame. @@ -1289,6 +1286,9 @@ def _run_block( # Save the GCMC state. self._dynamics_cache.save_gcmc_state(index) + # Save the OpenMM state after any GCMC move so the context is consistent. + self._dynamics_cache.save_openmm_state(index) + # Get the energy at each lambda value. energies = dynamics._current_energy_array() From c41a12541f63c7a460fcde707f3c329184e68156 Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Wed, 11 Mar 2026 12:04:47 +0000 Subject: [PATCH 3/5] Write GCMC residues after frame is saved. --- src/somd2/runner/_repex.py | 12 ++++++------ src/somd2/runner/_runner.py | 17 +++++++++-------- 2 files changed, 15 insertions(+), 14 deletions(-) diff --git a/src/somd2/runner/_repex.py b/src/somd2/runner/_repex.py index 7c63578..b0d5663 100644 --- a/src/somd2/runner/_repex.py +++ b/src/somd2/runner/_repex.py @@ -1265,10 +1265,13 @@ def _run_block( ), ) - # Perform a GCMC move and write ghost water residue indices after - # dynamics so that the ghost state is temporally consistent with - # the saved frame. if gcmc_sampler is not None: + # Write ghost residues before the GCMC move so the ghost state + # is consistent with the saved frame (which is also captured + # before the GCMC move). + if write_gcmc_ghosts: + gcmc_sampler.write_ghost_residues() + if is_gcmc: # Push the PyCUDA context on top of the stack. gcmc_sampler.push() @@ -1280,9 +1283,6 @@ def _run_block( # Remove the PyCUDA context from the stack. gcmc_sampler.pop() - if write_gcmc_ghosts: - gcmc_sampler.write_ghost_residues() - # Save the GCMC state. self._dynamics_cache.save_gcmc_state(index) diff --git a/src/somd2/runner/_runner.py b/src/somd2/runner/_runner.py index f5fcf7f..9ecaae2 100644 --- a/src/somd2/runner/_runner.py +++ b/src/somd2/runner/_runner.py @@ -714,21 +714,22 @@ def generate_lam_vals(lambda_base, increment=0.001): ), ) - # Perform a GCMC move. - _logger.info( - f"Performing GCMC move at {_lam_sym} = {lambda_value:.5f}" - ) - gcmc_sampler.move(dynamics.context()) - # Update the runtime. runtime += self._config.energy_frequency - # If a frame is saved, then we need to save current indices - # of the ghost water residues. + # If a frame is saved, write the ghost residue indices + # before the GCMC move so the ghost state is consistent + # with the saved frame. if save_frames and runtime >= next_frame: gcmc_sampler.write_ghost_residues() next_frame += self._config.frame_frequency + # Perform a GCMC move. + _logger.info( + f"Performing GCMC move at {_lam_sym} = {lambda_value:.5f}" + ) + gcmc_sampler.move(dynamics.context()) + else: dynamics.run( checkpoint_frequency, From e313956423242e5387a1832bde84c306e98afc4f Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Wed, 11 Mar 2026 14:07:32 +0000 Subject: [PATCH 4/5] Fix while loop conditional. --- 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 9ecaae2..fb8b625 100644 --- a/src/somd2/runner/_runner.py +++ b/src/somd2/runner/_runner.py @@ -690,7 +690,7 @@ def generate_lam_vals(lambda_base, increment=0.001): next_frame = self._config.frame_frequency # Loop until we reach the runtime. - while runtime <= checkpoint_frequency: + while runtime < checkpoint_frequency: # Run the dynamics 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