Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node: Reading file /tmp/gro/build/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_2.tpr, VERSION 2019-dev (single precision)Ĭhanging nstlist from 10 to 100, rlist from 1.022 to 1.373 This run will generate roughly 0 Mb of data You might want to consider using PME electrostatics.
You are using a plain Coulomb cut-off, which might produce artifacts. Note that mdrun will redetermine rlist based on the actual pair-list setup Set rlist, assuming 4x4 atom pair-list, to 1.022 nm, buffer size 0.022 nm
Number of degrees of freedom in T-Coupling group System is 12.00ĭetermining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 KĬalculated rlist for 1x1 atom pair-list as 1.025 nm, buffer size 0.025 nm Removing all charge groups because cutoff-scheme=Verlet Generated 279 of the 1225 non-bonded parameter combinationsĮxcluding 2 bonded neighbours molecule type 'Methanol'Įxcluding 2 bonded neighbours molecule type 'SOL' Theĭefault is now the Verlet scheme, so you will observe different behaviour. Scheme was introduced, but the group scheme was still the default. Was first intended for use with GROMACS before 4.6. tmp/gro/build/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_2_input.mdp did not specify a value for the. MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2