CPPTRAJ: Trajectory Analysis. V16.00b ___ ___ ___ ___ | \/ | \/ | \/ | _|_/\_|_/\_|_/\_|_ | Date/time: 06/03/16 14:44:09 | Available memory: 1.728 GB INPUT: Reading input from 'pt-analysis1.in' [parm ../../../tip3p/ff12sb/run1/build/noWAt.topo.hmr] Reading '../../../tip3p/ff12sb/run1/build/noWAt.topo.hmr' as Amber Topology [trajin ../ctraj.c0] Reading '../ctraj.c0' as Amber NetCDF [reference ../../../A-form.pdb [a-form]] Reading '../../../A-form.pdb' as PDB Setting active reference for distance-based masks: 'A-form.pdb' [rmsd rms_2_aform :1,2&!@H= ref [a-form] mass] RMSD: (:1,2&!@H*), reference is "[a-form]:1" (:1,2&!@H*), mass-weighted. Best-fit RMSD will be calculated, coords will be rotated and translated. [distance dist_sugar_ox :1@O2' :2@O4'] DISTANCE: :1@O2' to :2@O4', center of mass. [distance dist_N3-O5p :1@N3 :1@O5'] DISTANCE: :1@N3 to :1@O5', center of mass. [distance COM :1@N1,C2,H2,N3,C4,C5,C6,N6,H61,H62,N7,C8,H8,N9 :2@N1,C2,H2,N3,C4,C5,C6,N2,H21,H22,N7,C8,H8,N9,O6] DISTANCE: :1@N1,C2,H2,N3,C4,C5,C6,N6,H61,H62,N7,C8,H8,N9 to :2@N1,C2,H2,N3,C4,C5,C6,N2,H21,H22,N7,C8,H8,N9,O6, center of mass. [dihedral g1 :1@O5' :1@C5' :1@C4' :1@C3' type gamma] DIHEDRAL: [:1@O5']-[:1@C5']-[:1@C4']-[:1@C3'] Output range is -180 to 180 degrees. [dihedral d1 :1@C5' :1@C4' :1@C3' :1@O3' type delta] DIHEDRAL: [:1@C5']-[:1@C4']-[:1@C3']-[:1@O3'] Output range is -180 to 180 degrees. [dihedral e1 :1@C4' :1@C3' :1@O3' :2@P type epsilon] DIHEDRAL: [:1@C4']-[:1@C3']-[:1@O3']-[:2@P] Output range is -180 to 180 degrees. [dihedral z1 :1@C3' :1@O3' :2@P :2@O5' type zeta] DIHEDRAL: [:1@C3']-[:1@O3']-[:2@P]-[:2@O5'] Output range is -180 to 180 degrees. [dihedral c1 :1@O4' :1@C1' :1@N9 :1@C4 type chin] DIHEDRAL: [:1@O4']-[:1@C1']-[:1@N9]-[:1@C4] Output range is -180 to 180 degrees. [dihedral a2 :1@O3' :2@P :2@O5' :2@C5' type alpha] DIHEDRAL: [:1@O3']-[:2@P]-[:2@O5']-[:2@C5'] Output range is -180 to 180 degrees. [dihedral b2 :2@P :2@O5' :2@C5' :2@C4' type beta] DIHEDRAL: [:2@P]-[:2@O5']-[:2@C5']-[:2@C4'] Output range is -180 to 180 degrees. [dihedral g2 :2@O5' :2@C5' :2@C4' :2@C3' type gamma] DIHEDRAL: [:2@O5']-[:2@C5']-[:2@C4']-[:2@C3'] Output range is -180 to 180 degrees. [dihedral d2 :2@C5' :2@C4' :2@C3' :2@O3' type delta] DIHEDRAL: [:2@C5']-[:2@C4']-[:2@C3']-[:2@O3'] Output range is -180 to 180 degrees. [dihedral c2 :2@O4' :2@C1' :2@N9 :2@C4 type chin] DIHEDRAL: [:2@O4']-[:2@C1']-[:2@N9]-[:2@C4] Output range is -180 to 180 degrees. [run] ---------- RUN BEGIN ------------------------------------------------- PARAMETER FILES (1 total): 0: noWAt.topo.hmr, 66 atoms, 2 res, box: Orthogonal, 1 mol INPUT TRAJECTORIES (1 total): 0: 'ctraj.c0' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 148605 of 148605) Coordinate processing will occur on 148605 frames. REFERENCE FRAMES (1 total): 0: [a-form]:1 Active reference frame for distance-based masks is '[a-form]:1' BEGIN TRAJECTORY PROCESSING: ..................................................... ACTION SETUP FOR PARM 'noWAt.topo.hmr' (14 actions): 0: [rmsd rms_2_aform :1,2&!@H= ref [a-form] mass] Target mask: [:1,2&!@H*](42) Reference mask: [:1,2&!@H*](42) Warning: Coordinates are being rotated and box coordinates are present. Warning: Unit cell vectors are NOT rotated; imaging will not be possible Warning: after the RMS-fit is performed. 1: [distance dist_sugar_ox :1@O2' :2@O4'] :1@O2' (1 atoms) to :2@O4' (1 atoms), imaged. 2: [distance dist_N3-O5p :1@N3 :1@O5'] :1@N3 (1 atoms) to :1@O5' (1 atoms), imaged. 3: [distance COM :1@N1,C2,H2,N3,C4,C5,C6,N6,H61,H62,N7,C8,H8,N9 :2@N1,C2,H2,N3,C4,C5,C6,N2,H21,H22,N7,C8,H8,N9,O6] :1@N1,C2,H2,N3,C4,C5,C6,N6,H61,H62,N7,C8,H8,N9 (14 atoms) to :2@N1,C2,H2,N3,C4,C5,C6,N2,H21,H22,N7,C8,H8,N9,O6 (14 atoms), imaged. 4: [dihedral g1 :1@O5' :1@C5' :1@C4' :1@C3' type gamma] [:1@O5'](1) [:1@C5'](1) [:1@C4'](1) [:1@C3'](1) 5: [dihedral d1 :1@C5' :1@C4' :1@C3' :1@O3' type delta] [:1@C5'](1) [:1@C4'](1) [:1@C3'](1) [:1@O3'](1) 6: [dihedral e1 :1@C4' :1@C3' :1@O3' :2@P type epsilon] [:1@C4'](1) [:1@C3'](1) [:1@O3'](1) [:2@P](1) 7: [dihedral z1 :1@C3' :1@O3' :2@P :2@O5' type zeta] [:1@C3'](1) [:1@O3'](1) [:2@P](1) [:2@O5'](1) 8: [dihedral c1 :1@O4' :1@C1' :1@N9 :1@C4 type chin] [:1@O4'](1) [:1@C1'](1) [:1@N9](1) [:1@C4](1) 9: [dihedral a2 :1@O3' :2@P :2@O5' :2@C5' type alpha] [:1@O3'](1) [:2@P](1) [:2@O5'](1) [:2@C5'](1) 10: [dihedral b2 :2@P :2@O5' :2@C5' :2@C4' type beta] [:2@P](1) [:2@O5'](1) [:2@C5'](1) [:2@C4'](1) 11: [dihedral g2 :2@O5' :2@C5' :2@C4' :2@C3' type gamma] [:2@O5'](1) [:2@C5'](1) [:2@C4'](1) [:2@C3'](1) 12: [dihedral d2 :2@C5' :2@C4' :2@C3' :2@O3' type delta] [:2@C5'](1) [:2@C4'](1) [:2@C3'](1) [:2@O3'](1) 13: [dihedral c2 :2@O4' :2@C1' :2@N9 :2@C4 type chin] [:2@O4'](1) [:2@C1'](1) [:2@N9](1) [:2@C4](1) ----- ctraj.c0 (1-148605, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 148605 frames and processed 148605 frames. TIME: Avg. throughput= 168006.5663 frames / second. ACTION OUTPUT: DATASETS (14 total): rms_2_aform "rms_2_aform" (double, rms), size is 148605 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 148605 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 148605 COM "COM" (double, distance), size is 148605 g1 "g1" (double, torsion(gamma)), size is 148605 d1 "d1" (double, torsion(delta)), size is 148605 e1 "e1" (double, torsion(epsilon)), size is 148605 z1 "z1" (double, torsion(zeta)), size is 148605 c1 "c1" (double, torsion(chin)), size is 148605 a2 "a2" (double, torsion(alpha)), size is 148605 b2 "b2" (double, torsion(beta)), size is 148605 g2 "g2" (double, torsion(gamma)), size is 148605 d2 "d2" (double, torsion(delta)), size is 148605 c2 "c2" (double, torsion(chin)), size is 148605 RUN TIMING: TIME: Init : 0.0001 s ( 0.01%) TIME: Trajectory Process : 0.8845 s ( 99.98%) TIME: Action Post : 0.0000 s ( 0.00%) TIME: Analysis : 0.0000 s ( 0.00%) TIME: Data File Write : 0.0000 s ( 0.00%) TIME: Other : 0.0000 s ( 0.00%) TIME: Run Total 0.8847 s ---------- RUN END --------------------------------------------------- [avg rms_2_aform out avg-rmsd-all.dat] AVERAGE: Calculating average of 1 data sets. Data set base name 'AVERAGE_00016' Output to to 'avg-rmsd-all.dat' [hist rms_2_aform,0,5,0.1 out rmsd-hist.dat name RMSD norm] Hist: rmsd-hist.dat: Set up for 1 dimensions using the following datasets: [ rms_2_aform ] norm: Sum over bins will be normalized to 1.0. [hist COM,0,10,0.1 out COM-hist.dat name CoM norm] Hist: COM-hist.dat: Set up for 1 dimensions using the following datasets: [ COM ] norm: Sum over bins will be normalized to 1.0. [hist dist_sugar_ox,0,10,0.1 out distO2O4-hist.dat norm] Hist: distO2O4-hist.dat: Set up for 1 dimensions using the following datasets: [ dist_sugar_ox ] norm: Sum over bins will be normalized to 1.0. [hist dist_N3-O5p,0,10,0.1 out distN3-O5p-hist.dat norm] Hist: distN3-O5p-hist.dat: Set up for 1 dimensions using the following datasets: [ dist_N3-O5p ] norm: Sum over bins will be normalized to 1.0. [hist rms_2_aform,0,5,0.1 dist_sugar_ox,0,10,0.1 out 2dhist_rms-dist.gnu norm] Hist: 2dhist_rms-dist.gnu: Set up for 2 dimensions using the following datasets: [ rms_2_aform dist_sugar_ox ] norm: Sum over bins will be normalized to 1.0. [hist g1,-180,180,1 out dihed_g1-hist.dat name gamma_1 norm] Hist: dihed_g1-hist.dat: Set up for 1 dimensions using the following datasets: [ g1 ] norm: Sum over bins will be normalized to 1.0. [hist d1,-180,180,1 out dihed_d1-hist.dat name delta_1 norm] Hist: dihed_d1-hist.dat: Set up for 1 dimensions using the following datasets: [ d1 ] norm: Sum over bins will be normalized to 1.0. [hist e1,-180,180,1 out dihed_e1-hist.dat name epsilon_1 norm] Hist: dihed_e1-hist.dat: Set up for 1 dimensions using the following datasets: [ e1 ] norm: Sum over bins will be normalized to 1.0. [hist z1,-180,180,1 out dihed_z1-hist.dat name zeta_1 norm] Hist: dihed_z1-hist.dat: Set up for 1 dimensions using the following datasets: [ z1 ] norm: Sum over bins will be normalized to 1.0. [hist c1,-180,180,1 out dihed_c1-hist.dat name chi_1 norm] Hist: dihed_c1-hist.dat: Set up for 1 dimensions using the following datasets: [ c1 ] norm: Sum over bins will be normalized to 1.0. [hist a2,-180,180,1 out dihed_a2-hist.dat name alpha_2 norm] Hist: dihed_a2-hist.dat: Set up for 1 dimensions using the following datasets: [ a2 ] norm: Sum over bins will be normalized to 1.0. [hist b2,-180,180,1 out dihed_b2-hist.dat name beta_2 norm] Hist: dihed_b2-hist.dat: Set up for 1 dimensions using the following datasets: [ b2 ] norm: Sum over bins will be normalized to 1.0. [hist g2,-180,180,1 out dihed_g2-hist.dat name gamma_2 norm] Hist: dihed_g2-hist.dat: Set up for 1 dimensions using the following datasets: [ g2 ] norm: Sum over bins will be normalized to 1.0. [hist d2,-180,180,1 out dihed_d2-hist.dat name delta_2 norm] Hist: dihed_d2-hist.dat: Set up for 1 dimensions using the following datasets: [ d2 ] norm: Sum over bins will be normalized to 1.0. [hist c2,-180,180,1 out dihed_c2-hist.dat name chi_2 norm] Hist: dihed_c2-hist.dat: Set up for 1 dimensions using the following datasets: [ c2 ] norm: Sum over bins will be normalized to 1.0. ---------- RUN BEGIN ------------------------------------------------- PARAMETER FILES (1 total): 0: noWAt.topo.hmr, 66 atoms, 2 res, box: Orthogonal, 1 mol INPUT TRAJECTORIES (1 total): 0: 'ctraj.c0' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 148605 of 148605) Coordinate processing will occur on 148605 frames. REFERENCE FRAMES (1 total): 0: [a-form]:1 Active reference frame for distance-based masks is '[a-form]:1' BEGIN TRAJECTORY PROCESSING: ----- ctraj.c0 (1-148605, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 148605 frames and processed 148605 frames. TIME: Avg. throughput= 689556.7682 frames / second. ACTION OUTPUT: ANALYSIS: Performing 16 analyses: 0: [avg rms_2_aform out avg-rmsd-all.dat] 1: rms_2_aform 1: [hist rms_2_aform,0,5,0.1 out rmsd-hist.dat name RMSD norm] Calculating bins from min=0 max=5 step=0.1. Dim rms_2_aform: 0.000000->5.000000, step 0.100000, 50 bins. Hist: 148605 data points in each dimension. Hist: Allocating histogram, total bins = 50 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 148605 2: [hist COM,0,10,0.1 out COM-hist.dat name CoM norm] Calculating bins from min=0 max=10 step=0.1. Dim COM: 0.000000->10.000000, step 0.100000, 100 bins. Hist: 148605 data points in each dimension. Hist: Allocating histogram, total bins = 100 Warning: Frame 359 Coordinates out of bounds (-1) Warning: Frame 502 Coordinates out of bounds (-1) Warning: Frame 790 Coordinates out of bounds (-1) Warning: Frame 1897 Coordinates out of bounds (-1) Warning: Frame 2069 Coordinates out of bounds (-1) Warning: Frame 2469 Coordinates out of bounds (-1) Warning: Frame 2647 Coordinates out of bounds (-1) Warning: Frame 3977 Coordinates out of bounds (-1) Warning: Frame 7941 Coordinates out of bounds (-1) Warning: Frame 10223 Coordinates out of bounds (-1) Warning: Frame 10908 Coordinates out of bounds (-1) Warning: Frame 10909 Coordinates out of bounds (-1) Warning: Frame 11125 Coordinates out of bounds (-1) Warning: Frame 13518 Coordinates out of bounds (-1) Warning: Frame 13520 Coordinates out of bounds (-1) Warning: Frame 14861 Coordinates out of bounds (-1) Warning: Frame 14863 Coordinates out of bounds (-1) Warning: Frame 15039 Coordinates out of bounds (-1) Warning: Frame 15598 Coordinates out of bounds (-1) Warning: Frame 16630 Coordinates out of bounds (-1) Warning: Frame 16685 Coordinates out of bounds (-1) Warning: Frame 18734 Coordinates out of bounds (-1) Warning: Frame 18737 Coordinates out of bounds (-1) Warning: Frame 19410 Coordinates out of bounds (-1) Warning: Frame 20621 Coordinates out of bounds (-1) Warning: Frame 21471 Coordinates out of bounds (-1) Warning: Frame 22630 Coordinates out of bounds (-1) Warning: Frame 22649 Coordinates out of bounds (-1) Warning: Frame 22650 Coordinates out of bounds (-1) Warning: Frame 23803 Coordinates out of bounds (-1) Warning: Frame 24288 Coordinates out of bounds (-1) Warning: Frame 24378 Coordinates out of bounds (-1) Warning: Frame 25955 Coordinates out of bounds (-1) Warning: Frame 29083 Coordinates out of bounds (-1) Warning: Frame 29904 Coordinates out of bounds (-1) Warning: Frame 30156 Coordinates out of bounds (-1) Warning: Frame 30199 Coordinates out of bounds (-1) Warning: Frame 32318 Coordinates out of bounds (-1) Warning: Frame 33510 Coordinates out of bounds (-1) Warning: Frame 33511 Coordinates out of bounds (-1) Warning: Frame 33593 Coordinates out of bounds (-1) Warning: Frame 34477 Coordinates out of bounds (-1) Warning: Frame 34478 Coordinates out of bounds (-1) Warning: Frame 35571 Coordinates out of bounds (-1) Warning: Frame 36042 Coordinates out of bounds (-1) Warning: Frame 36174 Coordinates out of bounds (-1) Warning: Frame 36247 Coordinates out of bounds (-1) Warning: Frame 36962 Coordinates out of bounds (-1) Warning: Frame 36963 Coordinates out of bounds (-1) Warning: Frame 37534 Coordinates out of bounds (-1) Warning: Frame 37551 Coordinates out of bounds (-1) Warning: Frame 37552 Coordinates out of bounds (-1) Warning: Frame 38053 Coordinates out of bounds (-1) Warning: Frame 38201 Coordinates out of bounds (-1) Warning: Frame 38521 Coordinates out of bounds (-1) Warning: Frame 39354 Coordinates out of bounds (-1) Warning: Frame 39366 Coordinates out of bounds (-1) Warning: Frame 41679 Coordinates out of bounds (-1) Warning: Frame 43249 Coordinates out of bounds (-1) Warning: Frame 44152 Coordinates out of bounds (-1) Warning: Frame 44233 Coordinates out of bounds (-1) Warning: Frame 44348 Coordinates out of bounds (-1) Warning: Frame 44653 Coordinates out of bounds (-1) Warning: Frame 44989 Coordinates out of bounds (-1) Warning: Frame 45800 Coordinates out of bounds (-1) Warning: Frame 45802 Coordinates out of bounds (-1) Warning: Frame 46357 Coordinates out of bounds (-1) Warning: Frame 46790 Coordinates out of bounds (-1) Warning: Frame 46791 Coordinates out of bounds (-1) Warning: Frame 46795 Coordinates out of bounds (-1) Warning: Frame 46923 Coordinates out of bounds (-1) Warning: Frame 46924 Coordinates out of bounds (-1) Warning: Frame 46983 Coordinates out of bounds (-1) Warning: Frame 47120 Coordinates out of bounds (-1) Warning: Frame 47400 Coordinates out of bounds (-1) Warning: Frame 47536 Coordinates out of bounds (-1) Warning: Frame 47537 Coordinates out of bounds (-1) Warning: Frame 47596 Coordinates out of bounds (-1) Warning: Frame 47601 Coordinates out of bounds (-1) Warning: Frame 47602 Coordinates out of bounds (-1) Warning: Frame 49108 Coordinates out of bounds (-1) Warning: Frame 49397 Coordinates out of bounds (-1) Warning: Frame 50381 Coordinates out of bounds (-1) Warning: Frame 50567 Coordinates out of bounds (-1) Warning: Frame 50717 Coordinates out of bounds (-1) Warning: Frame 52349 Coordinates out of bounds (-1) Warning: Frame 52389 Coordinates out of bounds (-1) Warning: Frame 52393 Coordinates out of bounds (-1) Warning: Frame 52394 Coordinates out of bounds (-1) Warning: Frame 52883 Coordinates out of bounds (-1) Warning: Frame 53182 Coordinates out of bounds (-1) Warning: Frame 53672 Coordinates out of bounds (-1) Warning: Frame 54509 Coordinates out of bounds (-1) Warning: Frame 54510 Coordinates out of bounds (-1) Warning: Frame 54948 Coordinates out of bounds (-1) Warning: Frame 55615 Coordinates out of bounds (-1) Warning: Frame 56599 Coordinates out of bounds (-1) Warning: Frame 56733 Coordinates out of bounds (-1) Warning: Frame 56745 Coordinates out of bounds (-1) Warning: Frame 56746 Coordinates out of bounds (-1) Warning: Frame 58260 Coordinates out of bounds (-1) Warning: Frame 59420 Coordinates out of bounds (-1) Warning: Frame 59689 Coordinates out of bounds (-1) Warning: Frame 59950 Coordinates out of bounds (-1) Warning: Frame 61152 Coordinates out of bounds (-1) Warning: Frame 61380 Coordinates out of bounds (-1) Warning: Frame 62636 Coordinates out of bounds (-1) Warning: Frame 63112 Coordinates out of bounds (-1) Warning: Frame 63453 Coordinates out of bounds (-1) Warning: Frame 63542 Coordinates out of bounds (-1) Warning: Frame 63578 Coordinates out of bounds (-1) Warning: Frame 63678 Coordinates out of bounds (-1) Warning: Frame 63731 Coordinates out of bounds (-1) Warning: Frame 63732 Coordinates out of bounds (-1) Warning: Frame 63782 Coordinates out of bounds (-1) Warning: Frame 63783 Coordinates out of bounds (-1) Warning: Frame 63870 Coordinates out of bounds (-1) Warning: Frame 63890 Coordinates out of bounds (-1) Warning: Frame 64172 Coordinates out of bounds (-1) Warning: Frame 64202 Coordinates out of bounds (-1) Warning: Frame 64334 Coordinates out of bounds (-1) Warning: Frame 64335 Coordinates out of bounds (-1) Warning: Frame 64337 Coordinates out of bounds (-1) Warning: Frame 64431 Coordinates out of bounds (-1) Warning: Frame 64440 Coordinates out of bounds (-1) Warning: Frame 64477 Coordinates out of bounds (-1) Warning: Frame 64607 Coordinates out of bounds (-1) Warning: Frame 64616 Coordinates out of bounds (-1) Warning: Frame 64668 Coordinates out of bounds (-1) Warning: Frame 64737 Coordinates out of bounds (-1) Warning: Frame 64860 Coordinates out of bounds (-1) Warning: Frame 64862 Coordinates out of bounds (-1) Warning: Frame 65215 Coordinates out of bounds (-1) Warning: Frame 65719 Coordinates out of bounds (-1) Warning: Frame 65857 Coordinates out of bounds (-1) Warning: Frame 65876 Coordinates out of bounds (-1) Warning: Frame 65912 Coordinates out of bounds (-1) Warning: Frame 65913 Coordinates out of bounds (-1) Warning: Frame 66098 Coordinates out of bounds (-1) Warning: Frame 66234 Coordinates out of bounds (-1) Warning: Frame 66412 Coordinates out of bounds (-1) Warning: Frame 66476 Coordinates out of bounds (-1) Warning: Frame 66607 Coordinates out of bounds (-1) Warning: Frame 66835 Coordinates out of bounds (-1) Warning: Frame 66927 Coordinates out of bounds (-1) Warning: Frame 66970 Coordinates out of bounds (-1) Warning: Frame 66981 Coordinates out of bounds (-1) Warning: Frame 67095 Coordinates out of bounds (-1) Warning: Frame 67390 Coordinates out of bounds (-1) Warning: Frame 67566 Coordinates out of bounds (-1) Warning: Frame 67666 Coordinates out of bounds (-1) Warning: Frame 67756 Coordinates out of bounds (-1) Warning: Frame 67822 Coordinates out of bounds (-1) Warning: Frame 68029 Coordinates out of bounds (-1) Warning: Frame 68259 Coordinates out of bounds (-1) Warning: Frame 68440 Coordinates out of bounds (-1) Warning: Frame 68524 Coordinates out of bounds (-1) Warning: Frame 68543 Coordinates out of bounds (-1) Warning: Frame 68695 Coordinates out of bounds (-1) Warning: Frame 68898 Coordinates out of bounds (-1) Warning: Frame 68899 Coordinates out of bounds (-1) Warning: Frame 69120 Coordinates out of bounds (-1) Warning: Frame 69173 Coordinates out of bounds (-1) Warning: Frame 69237 Coordinates out of bounds (-1) Warning: Frame 69690 Coordinates out of bounds (-1) Warning: Frame 69793 Coordinates out of bounds (-1) Warning: Frame 69865 Coordinates out of bounds (-1) Warning: Frame 69931 Coordinates out of bounds (-1) Warning: Frame 70352 Coordinates out of bounds (-1) Warning: Frame 70441 Coordinates out of bounds (-1) Warning: Frame 70510 Coordinates out of bounds (-1) Warning: Frame 70688 Coordinates out of bounds (-1) Warning: Frame 70971 Coordinates out of bounds (-1) Warning: Frame 71056 Coordinates out of bounds (-1) Warning: Frame 71120 Coordinates out of bounds (-1) Warning: Frame 71212 Coordinates out of bounds (-1) Warning: Frame 71515 Coordinates out of bounds (-1) Warning: Frame 71917 Coordinates out of bounds (-1) Warning: Frame 72245 Coordinates out of bounds (-1) Warning: Frame 72280 Coordinates out of bounds (-1) Warning: Frame 72285 Coordinates out of bounds (-1) Warning: Frame 72310 Coordinates out of bounds (-1) Warning: Frame 72385 Coordinates out of bounds (-1) Warning: Frame 72399 Coordinates out of bounds (-1) Warning: Frame 72597 Coordinates out of bounds (-1) Warning: Frame 72607 Coordinates out of bounds (-1) Warning: Frame 72780 Coordinates out of bounds (-1) Warning: Frame 73039 Coordinates out of bounds (-1) Warning: Frame 73041 Coordinates out of bounds (-1) Warning: Frame 73045 Coordinates out of bounds (-1) Warning: Frame 73068 Coordinates out of bounds (-1) Warning: Frame 73103 Coordinates out of bounds (-1) Warning: Frame 73104 Coordinates out of bounds (-1) Warning: Frame 73146 Coordinates out of bounds (-1) Warning: Frame 73149 Coordinates out of bounds (-1) Warning: Frame 73239 Coordinates out of bounds (-1) Warning: Frame 73426 Coordinates out of bounds (-1) Warning: Frame 73428 Coordinates out of bounds (-1) Warning: Frame 73837 Coordinates out of bounds (-1) Warning: Frame 73842 Coordinates out of bounds (-1) Warning: Frame 73843 Coordinates out of bounds (-1) Warning: Frame 73868 Coordinates out of bounds (-1) Warning: Frame 73980 Coordinates out of bounds (-1) Warning: Frame 74074 Coordinates out of bounds (-1) Warning: Frame 74150 Coordinates out of bounds (-1) Warning: Frame 74198 Coordinates out of bounds (-1) Warning: Frame 74255 Coordinates out of bounds (-1) Warning: Frame 74314 Coordinates out of bounds (-1) Warning: Frame 74315 Coordinates out of bounds (-1) Warning: Frame 74404 Coordinates out of bounds (-1) Warning: Frame 74447 Coordinates out of bounds (-1) Warning: Frame 74638 Coordinates out of bounds (-1) Warning: Frame 74809 Coordinates out of bounds (-1) Warning: Frame 75065 Coordinates out of bounds (-1) Warning: Frame 75313 Coordinates out of bounds (-1) Warning: Frame 75500 Coordinates out of bounds (-1) Warning: Frame 75514 Coordinates out of bounds (-1) Warning: Frame 75527 Coordinates out of bounds (-1) Warning: Frame 75565 Coordinates out of bounds (-1) Warning: Frame 75682 Coordinates out of bounds (-1) Warning: Frame 75820 Coordinates out of bounds (-1) Warning: Frame 75825 Coordinates out of bounds (-1) Warning: Frame 75826 Coordinates out of bounds (-1) Warning: Frame 75827 Coordinates out of bounds (-1) Warning: Frame 75851 Coordinates out of bounds (-1) Warning: Frame 75962 Coordinates out of bounds (-1) Warning: Frame 75992 Coordinates out of bounds (-1) Warning: Frame 76017 Coordinates out of bounds (-1) Warning: Frame 76108 Coordinates out of bounds (-1) Warning: Frame 76154 Coordinates 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bins is 148225 3: [hist dist_sugar_ox,0,10,0.1 out distO2O4-hist.dat norm] Calculating bins from min=0 max=10 step=0.1. Dim dist_sugar_ox: 0.000000->10.000000, step 0.100000, 100 bins. Hist: 148605 data points in each dimension. Hist: Allocating histogram, total bins = 100 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 148605 4: [hist dist_N3-O5p,0,10,0.1 out distN3-O5p-hist.dat norm] Calculating bins from min=0 max=10 step=0.1. Dim dist_N3-O5p: 0.000000->10.000000, step 0.100000, 100 bins. Hist: 148605 data points in each dimension. Hist: Allocating histogram, total bins = 100 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 148605 5: [hist rms_2_aform,0,5,0.1 dist_sugar_ox,0,10,0.1 out 2dhist_rms-dist.gnu norm] Calculating bins from min=0 max=5 step=0.1. Dim rms_2_aform: 0.000000->5.000000, step 0.100000, 50 bins. Calculating bins from min=0 max=10 step=0.1. Dim dist_sugar_ox: 0.000000->10.000000, step 0.100000, 100 bins. Hist: 148605 data points in each dimension. Hist: Allocating histogram, total bins = 5000 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 148605 6: [hist g1,-180,180,1 out dihed_g1-hist.dat name gamma_1 norm] Calculating bins from min=-180 max=180 step=1. Dim g1: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 148605 data points in each dimension. Hist: Allocating histogram, total bins = 360 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 148605 7: [hist d1,-180,180,1 out dihed_d1-hist.dat name delta_1 norm] Calculating bins from min=-180 max=180 step=1. Dim d1: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 148605 data points in each dimension. Hist: Allocating histogram, total bins = 360 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 148605 8: [hist e1,-180,180,1 out dihed_e1-hist.dat name epsilon_1 norm] Calculating bins from min=-180 max=180 step=1. Dim e1: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 148605 data points in each dimension. Hist: Allocating histogram, total bins = 360 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 148605 9: [hist z1,-180,180,1 out dihed_z1-hist.dat name zeta_1 norm] Calculating bins from min=-180 max=180 step=1. Dim z1: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 148605 data points in each dimension. Hist: Allocating histogram, total bins = 360 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 148605 10: [hist c1,-180,180,1 out dihed_c1-hist.dat name chi_1 norm] Calculating bins from min=-180 max=180 step=1. Dim c1: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 148605 data points in each dimension. Hist: Allocating histogram, total bins = 360 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 148605 11: [hist a2,-180,180,1 out dihed_a2-hist.dat name alpha_2 norm] Calculating bins from min=-180 max=180 step=1. Dim a2: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 148605 data points in each dimension. Hist: Allocating histogram, total bins = 360 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 148605 12: [hist b2,-180,180,1 out dihed_b2-hist.dat name beta_2 norm] Calculating bins from min=-180 max=180 step=1. Dim b2: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 148605 data points in each dimension. Hist: Allocating histogram, total bins = 360 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 148605 13: [hist g2,-180,180,1 out dihed_g2-hist.dat name gamma_2 norm] Calculating bins from min=-180 max=180 step=1. Dim g2: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 148605 data points in each dimension. Hist: Allocating histogram, total bins = 360 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 148605 14: [hist d2,-180,180,1 out dihed_d2-hist.dat name delta_2 norm] Calculating bins from min=-180 max=180 step=1. Dim d2: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 148605 data points in each dimension. Hist: Allocating histogram, total bins = 360 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 148605 15: [hist c2,-180,180,1 out dihed_c2-hist.dat name chi_2 norm] Calculating bins from min=-180 max=180 step=1. Dim c2: -180.000000->180.000000, step 1.000000, 360 bins. Hist: 148605 data points in each dimension. Hist: Allocating histogram, total bins = 360 Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 148605 TIME: Analyses took 0.0308 seconds. DATASETS (36 total): rms_2_aform "rms_2_aform" (double, rms), size is 148605 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 148605 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 148605 COM "COM" (double, distance), size is 148605 g1 "g1" (double, torsion(gamma)), size is 148605 d1 "d1" (double, torsion(delta)), size is 148605 e1 "e1" (double, torsion(epsilon)), size is 148605 z1 "z1" (double, torsion(zeta)), size is 148605 c1 "c1" (double, torsion(chin)), size is 148605 a2 "a2" (double, torsion(alpha)), size is 148605 b2 "b2" (double, torsion(beta)), size is 148605 g2 "g2" (double, torsion(gamma)), size is 148605 d2 "d2" (double, torsion(delta)), size is 148605 c2 "c2" (double, torsion(chin)), size is 148605 AVERAGE_00016[avg] "AVERAGE_00016[avg]" (double), size is 1 AVERAGE_00016[sd] "AVERAGE_00016[sd]" (double), size is 1 AVERAGE_00016[ymin] "AVERAGE_00016[ymin]" (double), size is 1 AVERAGE_00016[ymax] "AVERAGE_00016[ymax]" (double), size is 1 AVERAGE_00016[yminidx] "AVERAGE_00016[yminidx]" (integer), size is 1 AVERAGE_00016[ymaxidx] "AVERAGE_00016[ymaxidx]" (integer), size is 1 AVERAGE_00016[names] "AVERAGE_00016[names]" (string), size is 1 RMSD "RMSD" (double), size is 50 CoM "CoM" (double), size is 100 Hist_00025 "Hist_00025" (double), size is 100 Hist_00026 "Hist_00026" (double), size is 100 Hist_00027 "Hist_00027" (double matrix), size is 5000 gamma_1 "gamma_1" (double), size is 360 delta_1 "delta_1" (double), size is 360 epsilon_1 "epsilon_1" (double), size is 360 zeta_1 "zeta_1" (double), size is 360 chi_1 "chi_1" (double), size is 360 alpha_2 "alpha_2" (double), size is 360 beta_2 "beta_2" (double), size is 360 gamma_2 "gamma_2" (double), size is 360 delta_2 "delta_2" (double), size is 360 chi_2 "chi_2" (double), size is 360 DATAFILES (16 total): avg-rmsd-all.dat (Standard Data File): AVERAGE_00016[avg] AVERAGE_00016[sd] AVERAGE_00016[ymin] AVERAGE_00016[ymax] AVERAGE_00016[yminidx] AVERAGE_00016[ymaxidx] AVERAGE_00016[names] rmsd-hist.dat (Standard Data File): RMSD COM-hist.dat (Standard Data File): CoM distO2O4-hist.dat (Standard Data File): Hist_00025 distN3-O5p-hist.dat (Standard Data File): Hist_00026 2dhist_rms-dist.gnu (Gnuplot File): Hist_00027 dihed_g1-hist.dat (Standard Data File): gamma_1 dihed_d1-hist.dat (Standard Data File): delta_1 dihed_e1-hist.dat (Standard Data File): epsilon_1 dihed_z1-hist.dat (Standard Data File): zeta_1 dihed_c1-hist.dat (Standard Data File): chi_1 dihed_a2-hist.dat (Standard Data File): alpha_2 dihed_b2-hist.dat (Standard Data File): beta_2 dihed_g2-hist.dat (Standard Data File): gamma_2 dihed_d2-hist.dat (Standard Data File): delta_2 dihed_c2-hist.dat (Standard Data File): chi_2 RUN TIMING: TIME: Init : 0.0001 s ( 0.04%) TIME: Trajectory Process : 0.2155 s ( 77.08%) TIME: Action Post : 0.0000 s ( 0.00%) TIME: Analysis : 0.0308 s ( 11.01%) TIME: Data File Write : 0.0331 s ( 11.85%) TIME: Other : 0.0001 s ( 0.00%) TIME: Run Total 0.2796 s ---------- RUN END --------------------------------------------------- TIME: Total execution time: 1.2032 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.