CPPTRAJ: Trajectory Analysis. V15.00
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| Date/time: 02/10/16  11:31:04
| Available memory: 9329.75 MB

INPUT: Reading Input from file pt-hb-wat.in
  [parm ../../../tip3p/ff12sb/run1/build/full.topo.hmr [traj]]
	Reading '../../../tip3p/ff12sb/run1/build/full.topo.hmr' as Amber Topology
  [autoimage origin]
    AUTOIMAGE: To origin based on center of mass, anchor is first molecule.
  [trajin ../ctraj.c0]
	Reading '../ctraj.c0' as Amber NetCDF
  [hbond nointramol solvout avghb-wat.dat solventdonor :WAT acceptormask :1-2 printatomnum dist 3 printatomnum]
  HBOND: Acceptor mask is :1-2, donors will be searched for in a region specified by *
	Only looking for intermolecular hydrogen bonds.
	Will search for hbonds between solute and solvent donors in [:WAT]
	Distance cutoff = 3.000, Angle Cutoff = 135.000
	Writing solute-solvent hbond avgs to avghb-wat.dat
	Writing solvent bridging info to avghb-wat.dat
	Atom numbers will be written to output.
---------- RUN BEGIN -------------------------------------------------

PARAMETER FILES:
 0: [traj] 'full.topo.hmr', 3301 atoms, 1088 res, box: Orthogonal, 1087 mol, 1075 solvent, 88440 frames

INPUT TRAJECTORIES:
 0: 'ctraj.c0' is a NetCDF AMBER trajectory, Parm [traj] (Orthogonal box) (reading 88440 of 88440)
  Coordinate processing will occur on 88440 frames.
TIME: Run Initialization took 0.0000 seconds.

BEGIN TRAJECTORY PROCESSING:
.....................................................
ACTION SETUP FOR PARM '[traj]' (2 actions):
  0: [autoimage origin]
	Anchor molecule is 1
	1086 molecules are mobile.
  1: [hbond nointramol solvout avghb-wat.dat solventdonor :WAT acceptormask :1-2 printatomnum dist 3 printatomnum]
	Set up 65 acceptors:
	Set up 8 donors:
	Set up 2150 solvent donors
	Imaging off.
	Estimated max potential memory usage: 0.04 MB
----- ctraj.c0 (1-88440, 1) -----
 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete.

Read 88440 frames and processed 88440 frames.
TIME: Trajectory processing: 170.4109 s
TIME: Avg. throughput= 518.9810 frames / second.

ACTION OUTPUT:
    HBOND: Actual memory usage is 0.00 MB
	0 solute-solute hydrogen bonds.
	65 solute-solvent hydrogen bonds.
	1 unique solute-solvent bridging interactions.

DATASETS:
  4 data sets:
	printatomnum[UU] "printatomnum[UU]" (integer), size is 88440
	printatomnum[UV] "printatomnum[UV]" (integer), size is 88440
	printatomnum[Bridge] "printatomnum[Bridge]" (integer), size is 88440
	printatomnum[ID] "printatomnum[ID]" (string), size is 88440

DATAFILES:
  avghb-wat.dat (Avg. solute-solvent HBonds, Solvent bridging info)
---------- RUN END ---------------------------------------------------
TIME: Total execution time: 170.4311 seconds.
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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.