From 607bbe26ea582282eee567c1bf7e9a3f85994da9 Mon Sep 17 00:00:00 2001 From: Mario E Valdes-Tresanco Date: Wed, 17 Jan 2024 13:34:50 -0700 Subject: [PATCH] fix GBNSR6 calculation with multiple processors --- GMXMMPBSA/main.py | 11 +++++------ 1 file changed, 5 insertions(+), 6 deletions(-) diff --git a/GMXMMPBSA/main.py b/GMXMMPBSA/main.py index 65ae369f..43872336 100644 --- a/GMXMMPBSA/main.py +++ b/GMXMMPBSA/main.py @@ -394,8 +394,9 @@ def _load_calc_list(self, pre, mutant, parm_system): self.calc_list.append(c, ' calculating MM...', timer_key='gbnsr6', output_basename=f'{prefix}complex_mm.mdout.%d') # use pre directly to have only one folder per rank - files = sorted(list(Path(f"{pre}inpcrd_{self.mpi_rank}").glob(f"{prefix}complex*.inpcrd")), - key=lambda x: int(x.stem.split('.')[1])) + + files = sorted(list(Path(f"{pre}inpcrd_{self.mpi_rank}").glob(f"{prefix}complex*.inpcrd"))) + mdouts = [file.parent.joinpath(f"{file.name.split('.')[0]}_gbnsr6{file.suffixes[0]}.mdout").as_posix() for file in files] inpcrds = [file.as_posix() for file in files] @@ -437,8 +438,7 @@ def _load_calc_list(self, pre, mutant, parm_system): self.calc_list.append(c, ' calculating MM...', timer_key='gbnsr6', output_basename=f'{prefix}receptor_mm.mdout.%d') - files = sorted(list(Path(f"{pre}inpcrd_{self.mpi_rank}").glob(f"{prefix}receptor*.inpcrd")), - key=lambda x: int(x.stem.split('.')[1])) + files = sorted(list(Path(f"{pre}inpcrd_{self.mpi_rank}").glob(f"{prefix}receptor*.inpcrd"))) mdouts = [ file.parent.joinpath(f"{file.name.split('.')[0]}_gbnsr6{file.suffixes[0]}.mdout").as_posix() for file in files] @@ -479,8 +479,7 @@ def _load_calc_list(self, pre, mutant, parm_system): self.calc_list.append(c, ' calculating MM...', timer_key='gbnsr6', output_basename=f'{prefix}ligand_mm.mdout.%d') - files = sorted(list(Path(f"{pre}inpcrd_{self.mpi_rank}").glob(f"{prefix}ligand*.inpcrd")), - key=lambda x: int(x.stem.split('.')[1])) + files = sorted(list(Path(f"{pre}inpcrd_{self.mpi_rank}").glob(f"{prefix}ligand*.inpcrd"))) mdouts = [ file.parent.joinpath(f"{file.name.split('.')[0]}_gbnsr6{file.suffixes[0]}.mdout").as_posix() for file in files]