CPPTRAJ: Trajectory Analysis. V16.00b ___ ___ ___ ___ | \/ | \/ | \/ | _|_/\_|_/\_|_/\_|_ | Date/time: 05/03/16 09:56:51 | Available memory: 4.953 GB INPUT: Reading input from '../../../../../scripts/pt-randomize.in' [parm full.topo] Reading 'full.topo' as Amber Topology [trajin non-randomized.crds] Reading 'non-randomized.crds' as Amber Restart [trajout rand.crds restart] Writing 'rand.crds' as Amber Restart [randomizeions :3-13 around :1-2 by 4.0 overlap 4.0 noimage seed 3] RANDOMIZEIONS: Swapping postions of ions in mask ':3-13' with solvent. No ion can get closer than 4.00 angstroms to another ion. No ion can get closer than 4.00 angstroms to atoms in mask ':1-2' Imaging of the coordinates will not be performed. Random number generator seed is 3 ---------- RUN BEGIN ------------------------------------------------- PARAMETER FILES (1 total): 0: full.topo, 3302 atoms, 1088 res, box: Orthogonal, 1087 mol, 1075 solvent INPUT TRAJECTORIES (1 total): 0: 'non-randomized.crds' is an AMBER restart file, no velocities, Parm full.topo (Orthogonal box) (reading 1 of 1) Coordinate processing will occur on 1 frames. OUTPUT TRAJECTORIES (1 total): 'rand.crds' (1 frames) is an AMBER restart file BEGIN TRAJECTORY PROCESSING: ..................................................... ACTION SETUP FOR PARM 'full.topo' (1 actions): 0: [randomizeions :3-13 around :1-2 by 4.0 overlap 4.0 noimage seed 3] Ion mask is ':3-13' (11 atoms) Around mask is ':1-2' (66 atoms) ----- non-randomized.crds (1-1, 1) ----- 100% Complete. Read 1 frames and processed 1 frames. TIME: Avg. throughput= 63.3633 frames / second. ACTION OUTPUT: RUN TIMING: TIME: Init : 0.0000 s ( 0.13%) TIME: Trajectory Process : 0.0158 s ( 99.40%) TIME: Action Post : 0.0000 s ( 0.00%) TIME: Analysis : 0.0000 s ( 0.00%) TIME: Data File Write : 0.0000 s ( 0.01%) TIME: Other : 0.0001 s ( 0.00%) TIME: Run Total 0.0159 s ---------- RUN END --------------------------------------------------- TIME: Total execution time: 0.0431 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.