CPPTRAJ: Trajectory Analysis. V16.00b
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| Date/time: 06/02/16 16:43:55
| Available memory: 3.960 GB

INPUT: Reading input from 'pt-hb-wat.in'
  [parm ../../../tip3p/ff12sb/run1/build/noWAt.topo.hmr [traj]]
	Reading '../../../tip3p/ff12sb/run1/build/noWAt.topo.hmr' as Amber Topology
  [autoimage origin]
Warning: Action specified before trajin/ensemble. Assuming trajin.
    AUTOIMAGE: To origin based on center of mass, anchor is first molecule.
  [trajin ../ctraj.c1]
	Reading '../ctraj.c1' 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 (1 total):
 0: [traj] noWAt.topo.hmr, 64 atoms, 2 res, box: Orthogonal, 1 mol

INPUT TRAJECTORIES (1 total):
 0: 'ctraj.c1' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 18419 of 18419)
  Coordinate processing will occur on 18419 frames.

BEGIN TRAJECTORY PROCESSING:
.....................................................
ACTION SETUP FOR PARM 'noWAt.topo.hmr' (2 actions):
  0: [autoimage origin]
	Anchor molecule is 1
	0 molecules are mobile.
  1: [hbond nointramol solvout avghb-wat.dat solventdonor :WAT acceptormask :1-2 printatomnum dist 3 printatomnum]
Warning: SolventDonorMask has no atoms.
Warning: Setup incomplete for [hbond]: Skipping
----- ctraj.c1 (1-18419, 1) -----
 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete.

Read 18419 frames and processed 18419 frames.
TIME: Avg. throughput= 155223.7045 frames / second.

ACTION OUTPUT:
    HBOND: Actual memory usage is 0.000 kB
	0 solute-solute hydrogen bonds.
	0 solute-solvent hydrogen bonds.
	0 unique solute-solvent bridging interactions.

DATASETS (4 total):
	printatomnum[UU] "printatomnum[UU]" (integer), size is 0
	printatomnum[UV] "printatomnum[UV]" (integer), size is 0
	printatomnum[Bridge] "printatomnum[Bridge]" (integer), size is 0
	printatomnum[ID] "printatomnum[ID]" (string), size is 0

DATAFILES (1 total):
  avghb-wat.dat (Avg. solute-solvent HBonds, Solvent bridging info)

RUN TIMING:
TIME:		Init               : 0.0000 s (  0.02%)
TIME:		Trajectory Process : 0.1187 s ( 99.86%)
TIME:		Action Post        : 0.0001 s (  0.08%)
TIME:		Analysis           : 0.0000 s (  0.00%)
TIME:		Data File Write    : 0.0000 s (  0.01%)
TIME:		Other              : 0.0000 s (  0.00%)
TIME:	Run Total 0.1188 s
---------- RUN END ---------------------------------------------------
TIME: Total execution time: 0.2037 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.