CPPTRAJ: Trajectory Analysis. V15.00 ___ ___ ___ ___ | \/ | \/ | \/ | _|_/\_|_/\_|_/\_|_ | Date/time: 11/24/15 11:36:45 | Available memory: 124915 MB INPUT: Reading Input from file pt-298.in [parm ../../build/full.topo.hmr [traj]] Reading '../../build/full.topo.hmr' as Amber Topology [strip :WAT,Na+,K+,Cl-] STRIP: Stripping atoms in mask [:WAT,Na+,K+,Cl-] [autoimage origin] AUTOIMAGE: To origin based on center of mass, anchor is first molecule. [trajin ../../traj.1.01 remdtraj remdtrajtemp 298.41 trajnames ../../traj.1.02,../../traj.1.03,../../traj.1.04,../../traj.1.05,../../traj.1.06,../../traj.1.07,../../traj.1.08,../../traj.1.09,../../traj.1.10,../../traj.1.11,../../traj.1.12,../../traj.1.13,../../traj.1.14,../../traj.1.15,../../traj.1.16,../../traj.1.17,../../traj.1.18,] Warning: RemdTraj: Replica ../../traj.1.08 frames (48446) does not match Warning: # frames in first replica (48447). Warning: RemdTraj: Setting total # of frames to 48446 Warning: RemdTraj: Replica ../../traj.1.10 frames (48447) does not match Warning: # frames in first replica (48446). Warning: RemdTraj: Replica ../../traj.1.11 frames (48447) does not match Warning: # frames in first replica (48446). Warning: RemdTraj: Replica ../../traj.1.12 frames (48447) does not match Warning: # frames in first replica (48446). Warning: RemdTraj: Replica ../../traj.1.14 frames (48447) does not match Warning: # frames in first replica (48446). Warning: RemdTraj: Replica ../../traj.1.15 frames (48447) does not match Warning: # frames in first replica (48446). Warning: RemdTraj: Replica ../../traj.1.16 frames (48447) does not match Warning: # frames in first replica (48446). [trajout 298.nc netcdf] Writing '298.nc' as Amber NetCDF ---------- RUN BEGIN ------------------------------------------------- PARAMETER FILES: 0: [traj] 'full.topo.hmr', 4370 atoms, 1088 res, box: Orthogonal, 1087 mol, 1075 solvent, 48446 frames INPUT TRAJECTORIES: 0: REMD trajectories (18 total), lowest replica 'traj.1.01' (reading 48446 of 48446) Looking for frames at 298.41 K Coordinate processing will occur on 48446 frames. OUTPUT TRAJECTORIES: '298.nc' is a NetCDF AMBER trajectory, Parm [traj]: Writing 48446 frames (1-Last, 1) TIME: Run Initialization took 0.0001 seconds. BEGIN TRAJECTORY PROCESSING: REMD: OPENING 18 REMD TRAJECTORIES ..................................................... ACTION SETUP FOR PARM '[traj]' (2 actions): 0: [strip :WAT,Na+,K+,Cl-] Stripping 4311 atoms. Stripped parm: 'full.topo.hmr', 59 atoms, 2 res, box: Orthogonal, 1 mol 1: [autoimage origin] Anchor molecule is 1 0 molecules are mobile. ----- traj.1.01 (1-48446, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 48446 frames and processed 48446 frames. TIME: Trajectory processing: 480.0675 s TIME: Avg. throughput= 100.9150 frames / second. ACTION OUTPUT: ---------- RUN END --------------------------------------------------- TIME: Total execution time: 481.2628 seconds. -------------------------------------------------------------------------------- To cite CPPTRAJ use: Daniel R. Roe and Thomas E. Cheatham, III, "PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data". J. Chem. Theory Comput., 2013, 9 (7), pp 3084-3095.