CPPTRAJ: Trajectory Analysis. V16.00b ___ ___ ___ ___ | \/ | \/ | \/ | _|_/\_|_/\_|_/\_|_ | Date/time: 06/20/16 18:33:40 | Available memory: 1.994 GB INPUT: Reading input from 'pt-analysis.chi-pu-py.in' [parm ../../aa/tip3p/ff12sb/run1/build/noWAt.topo.hmr [apa]] Reading '../../aa/tip3p/ff12sb/run1/build/noWAt.topo.hmr' as Amber Topology [parm ../../ag/tip3p/ff12sb/run1/build/noWAt.topo.hmr [apg]] Reading '../../ag/tip3p/ff12sb/run1/build/noWAt.topo.hmr' as Amber Topology [parm ../../ga/tip3p/ff12sb/run1/build/noWAt.topo.hmr [gpa]] Reading '../../ga/tip3p/ff12sb/run1/build/noWAt.topo.hmr' as Amber Topology [parm ../../gg/tip3p/ff12sb/run1/build/noWAt.topo.hmr [gpg]] Reading '../../gg/tip3p/ff12sb/run1/build/noWAt.topo.hmr' as Amber Topology [parm ../../ac/tip3p/ff12sb/run1/build/noWAt.topo.hmr [apc]] Reading '../../ac/tip3p/ff12sb/run1/build/noWAt.topo.hmr' as Amber Topology [parm ../../au/tip3p/ff12sb/run1/build/noWAt.topo.hmr [apu]] Reading '../../au/tip3p/ff12sb/run1/build/noWAt.topo.hmr' as Amber Topology [parm ../../gc/tip3p/ff12sb/run1/build/noWAt.topo.hmr [gpc]] Reading '../../gc/tip3p/ff12sb/run1/build/noWAt.topo.hmr' as Amber Topology [parm ../../gu/tip3p/ff12sb/run1/build/noWAt.topo.hmr [gpu]] Reading '../../gu/tip3p/ff12sb/run1/build/noWAt.topo.hmr' as Amber Topology [parm ../../ca/tip3p/ff12sb/run1/build/noWAt.topo.hmr [cpa]] Reading '../../ca/tip3p/ff12sb/run1/build/noWAt.topo.hmr' as Amber Topology [parm ../../cg/tip3p/ff12sb/run1/build/noWAt.topo.hmr [cpg]] Reading '../../cg/tip3p/ff12sb/run1/build/noWAt.topo.hmr' as Amber Topology [parm ../../ua/tip3p/ff12sb/run1/build/noWAt.topo.hmr [upa]] Reading '../../ua/tip3p/ff12sb/run1/build/noWAt.topo.hmr' as Amber Topology [parm ../../ug/tip3p/ff12sb/run1/build/noWAt.topo.hmr [upg]] Reading '../../ug/tip3p/ff12sb/run1/build/noWAt.topo.hmr' as Amber Topology [parm ../../cc/tip3p/ff12sb/run1/build/noWAt.topo.hmr [cpc]] Reading '../../cc/tip3p/ff12sb/run1/build/noWAt.topo.hmr' as Amber Topology [parm ../../cu/tip3p/ff12sb/run1/build/noWAt.topo.hmr [cpu]] Reading '../../cu/tip3p/ff12sb/run1/build/noWAt.topo.hmr' as Amber Topology [parm ../../uc/tip3p/ff12sb/run1/build/noWAt.topo.hmr [upc]] Reading '../../uc/tip3p/ff12sb/run1/build/noWAt.topo.hmr' as Amber Topology [parm ../../uu/tip3p/ff12sb/run1/build/noWAt.topo.hmr [upu]] Reading '../../uu/tip3p/ff12sb/run1/build/noWAt.topo.hmr' as Amber Topology [trajin ../../ac/cluster-all/km-7/ctraj.c0 parm [apc]] Reading '../../ac/cluster-all/km-7/ctraj.c0' as Amber NetCDF [trajin ../../au/cluster-1-1/km-5/ctraj.c0 parm [apu]] Reading '../../au/cluster-1-1/km-5/ctraj.c0' as Amber NetCDF [trajin ../../gc/cluster-1-1/km-6-bbC2/ctraj.c0 parm [gpc]] Reading '../../gc/cluster-1-1/km-6-bbC2/ctraj.c0' as Amber NetCDF [trajin ../../gu/cluster-1-1/km-6/ctraj.c0 parm [gpu]] Reading '../../gu/cluster-1-1/km-6/ctraj.c0' as Amber NetCDF [dihedral c1 :1@O4' :1@C1' :1@N9 :1@C4 type chi out chi-1-pu-py.dat] DIHEDRAL: [:1@O4']-[:1@C1']-[:1@N9]-[:1@C4] Output range is -180 to 180 degrees. [dihedral c2 :2@O4' :2@C1' :2@N1 :2@C2 type chi out chi-2-pu-py.dat] DIHEDRAL: [:2@O4']-[:2@C1']-[:2@N1]-[:2@C2] Output range is -180 to 180 degrees. [run] ---------- RUN BEGIN ------------------------------------------------- PARAMETER FILES (16 total): 0: [apa] noWAt.topo.hmr, 65 atoms, 2 res, box: Orthogonal, 1 mol 1: [apg] noWAt.topo.hmr, 66 atoms, 2 res, box: Orthogonal, 1 mol 2: [gpa] noWAt.topo.hmr, 66 atoms, 2 res, box: Orthogonal, 1 mol 3: [gpg] noWAt.topo.hmr, 67 atoms, 2 res, box: Orthogonal, 1 mol 4: [apc] noWAt.topo.hmr, 63 atoms, 2 res, box: Orthogonal, 1 mol 5: [apu] noWAt.topo.hmr, 62 atoms, 2 res, box: Orthogonal, 1 mol 6: [gpc] noWAt.topo.hmr, 64 atoms, 2 res, box: Orthogonal, 1 mol 7: [gpu] noWAt.topo.hmr, 63 atoms, 2 res, box: Orthogonal, 1 mol 8: [cpa] noWAt.topo.hmr, 63 atoms, 2 res, box: Orthogonal, 1 mol 9: [cpg] noWAt.topo.hmr, 64 atoms, 2 res, box: Orthogonal, 1 mol 10: [upa] noWAt.topo.hmr, 62 atoms, 2 res, box: Orthogonal, 1 mol 11: [upg] noWAt.topo.hmr, 63 atoms, 2 res, box: Orthogonal, 1 mol 12: [cpc] noWAt.topo.hmr, 61 atoms, 2 res, box: Orthogonal, 1 mol 13: [cpu] noWAt.topo.hmr, 60 atoms, 2 res, box: Orthogonal, 1 mol 14: [upc] noWAt.topo.hmr, 60 atoms, 2 res, box: Orthogonal, 1 mol 15: [upu] noWAt.topo.hmr, 59 atoms, 2 res, box: Orthogonal, 1 mol INPUT TRAJECTORIES (4 total): 0: 'ctraj.c0' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 230147 of 230147) 1: 'ctraj.c0' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 41061 of 41061) 2: 'ctraj.c0' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 47347 of 47347) 3: 'ctraj.c0' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 56497 of 56497) Coordinate processing will occur on 375052 frames. BEGIN TRAJECTORY PROCESSING: ..................................................... ACTION SETUP FOR PARM 'noWAt.topo.hmr' (2 actions): 0: [dihedral c1 :1@O4' :1@C1' :1@N9 :1@C4 type chi out chi-1-pu-py.dat] [:1@O4'](1) [:1@C1'](1) [:1@N9](1) [:1@C4](1) 1: [dihedral c2 :2@O4' :2@C1' :2@N1 :2@C2 type chi out chi-2-pu-py.dat] [:2@O4'](1) [:2@C1'](1) [:2@N1](1) [:2@C2](1) ----- ctraj.c0 (1-230147, 1) ----- 0% 10% 20% 30% 40% 50% 60% ..................................................... ACTION SETUP FOR PARM 'noWAt.topo.hmr' (2 actions): 0: [dihedral c1 :1@O4' :1@C1' :1@N9 :1@C4 type chi out chi-1-pu-py.dat] [:1@O4'](1) [:1@C1'](1) [:1@N9](1) [:1@C4](1) 1: [dihedral c2 :2@O4' :2@C1' :2@N1 :2@C2 type chi out chi-2-pu-py.dat] [:2@O4'](1) [:2@C1'](1) [:2@N1](1) [:2@C2](1) ----- ctraj.c0 (1-41061, 1) ----- 70% ..................................................... ACTION SETUP FOR PARM 'noWAt.topo.hmr' (2 actions): 0: [dihedral c1 :1@O4' :1@C1' :1@N9 :1@C4 type chi out chi-1-pu-py.dat] [:1@O4'](1) [:1@C1'](1) [:1@N9](1) [:1@C4](1) 1: [dihedral c2 :2@O4' :2@C1' :2@N1 :2@C2 type chi out chi-2-pu-py.dat] [:2@O4'](1) [:2@C1'](1) [:2@N1](1) [:2@C2](1) ----- ctraj.c0 (1-47347, 1) ----- 80% ..................................................... ACTION SETUP FOR PARM 'noWAt.topo.hmr' (2 actions): 0: [dihedral c1 :1@O4' :1@C1' :1@N9 :1@C4 type chi out chi-1-pu-py.dat] [:1@O4'](1) [:1@C1'](1) [:1@N9](1) [:1@C4](1) 1: [dihedral c2 :2@O4' :2@C1' :2@N1 :2@C2 type chi out chi-2-pu-py.dat] [:2@O4'](1) [:2@C1'](1) [:2@N1](1) [:2@C2](1) ----- ctraj.c0 (1-56497, 1) ----- 90% 100% Complete. Read 375052 frames and processed 375052 frames. TIME: Avg. throughput= 436759.5768 frames / second. ACTION OUTPUT: DATASETS (2 total): c1 "c1" (double, torsion(chin)), size is 375052 c2 "c2" (double, torsion(chin)), size is 375052 DATAFILES (2 total): chi-1-pu-py.dat (Standard Data File): c1 chi-2-pu-py.dat (Standard Data File): c2 RUN TIMING: TIME: Init : 0.0005 s ( 0.02%) TIME: Trajectory Process : 0.8587 s ( 40.05%) TIME: Action Post : 0.0000 s ( 0.00%) TIME: Analysis : 0.0000 s ( 0.00%) TIME: Data File Write : 1.2849 s ( 59.93%) TIME: Other : 0.0000 s ( 0.00%) TIME: Run Total 2.1441 s ---------- RUN END --------------------------------------------------- [hist c1,-180,180,0.5 c2,-180,180,0.5 out 2dhist_c1_c2_uy.gnu norm] Hist: 2dhist_c1_c2_uy.gnu: Set up for 2 dimensions using the following datasets: [ c1 c2 ] norm: Sum over bins will be normalized to 1.0. ---------- RUN BEGIN ------------------------------------------------- PARAMETER FILES (16 total): 0: [apa] noWAt.topo.hmr, 65 atoms, 2 res, box: Orthogonal, 1 mol 1: [apg] noWAt.topo.hmr, 66 atoms, 2 res, box: Orthogonal, 1 mol 2: [gpa] noWAt.topo.hmr, 66 atoms, 2 res, box: Orthogonal, 1 mol 3: [gpg] noWAt.topo.hmr, 67 atoms, 2 res, box: Orthogonal, 1 mol 4: [apc] noWAt.topo.hmr, 63 atoms, 2 res, box: Orthogonal, 1 mol 5: [apu] noWAt.topo.hmr, 62 atoms, 2 res, box: Orthogonal, 1 mol 6: [gpc] noWAt.topo.hmr, 64 atoms, 2 res, box: Orthogonal, 1 mol 7: [gpu] noWAt.topo.hmr, 63 atoms, 2 res, box: Orthogonal, 1 mol 8: [cpa] noWAt.topo.hmr, 63 atoms, 2 res, box: Orthogonal, 1 mol 9: [cpg] noWAt.topo.hmr, 64 atoms, 2 res, box: Orthogonal, 1 mol 10: [upa] noWAt.topo.hmr, 62 atoms, 2 res, box: Orthogonal, 1 mol 11: [upg] noWAt.topo.hmr, 63 atoms, 2 res, box: Orthogonal, 1 mol 12: [cpc] noWAt.topo.hmr, 61 atoms, 2 res, box: Orthogonal, 1 mol 13: [cpu] noWAt.topo.hmr, 60 atoms, 2 res, box: Orthogonal, 1 mol 14: [upc] noWAt.topo.hmr, 60 atoms, 2 res, box: Orthogonal, 1 mol 15: [upu] noWAt.topo.hmr, 59 atoms, 2 res, box: Orthogonal, 1 mol INPUT TRAJECTORIES (4 total): 0: 'ctraj.c0' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 230147 of 230147) 1: 'ctraj.c0' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 41061 of 41061) 2: 'ctraj.c0' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 47347 of 47347) 3: 'ctraj.c0' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 56497 of 56497) Coordinate processing will occur on 375052 frames. BEGIN TRAJECTORY PROCESSING: ----- ctraj.c0 (1-230147, 1) ----- 0% 10% 20% 30% 40% 50% 60% ----- ctraj.c0 (1-41061, 1) ----- 70% ----- ctraj.c0 (1-47347, 1) ----- 80% ----- ctraj.c0 (1-56497, 1) ----- 90% 100% Complete. Read 375052 frames and processed 375052 frames. TIME: Avg. throughput= 551093.2174 frames / second. ACTION OUTPUT: ANALYSIS: Performing 1 analyses: 0: [hist c1,-180,180,0.5 c2,-180,180,0.5 out 2dhist_c1_c2_uy.gnu norm] Calculating bins from min=-180 max=180 step=0.5. Dim c1: -180.000000->180.000000, step 0.500000, 720 bins. Calculating bins from min=-180 max=180 step=0.5. Dim c2: -180.000000->180.000000, step 0.500000, 720 bins. Hist: 375052 data points in each dimension. Hist: Allocating histogram, total bins = 518400 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 375052 TIME: Analyses took 0.0109 seconds. DATASETS (3 total): c1 "c1" (double, torsion(chin)), size is 375052 c2 "c2" (double, torsion(chin)), size is 375052 Hist_00018 "Hist_00018" (double matrix), size is 518400 DATAFILES (3 total): chi-1-pu-py.dat (Standard Data File): c1 chi-2-pu-py.dat (Standard Data File): c2 2dhist_c1_c2_uy.gnu (Gnuplot File): Hist_00018 RUN TIMING: TIME: Init : 0.0000 s ( 0.00%) TIME: Trajectory Process : 0.6806 s ( 44.88%) TIME: Action Post : 0.0000 s ( 0.00%) TIME: Analysis : 0.0109 s ( 0.72%) TIME: Data File Write : 0.8245 s ( 54.38%) TIME: Other : 0.0002 s ( 0.00%) TIME: Run Total 1.5162 s ---------- RUN END --------------------------------------------------- TIME: Total execution time: 3.7264 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.