CPPTRAJ: Trajectory Analysis. V16.00b ___ ___ ___ ___ | \/ | \/ | \/ | _|_/\_|_/\_|_/\_|_ | Date/time: 06/03/16 12:32:48 | Available memory: 1.237 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.c2] Reading '../ctraj.c2' 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,N2,H21,H22,N7,C8,H8,N9,O6 :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,N2,H21,H22,N7,C8,H8,N9,O6 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, 67 atoms, 2 res, box: Orthogonal, 1 mol INPUT TRAJECTORIES (1 total): 0: 'ctraj.c2' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 112297 of 112297) Coordinate processing will occur on 112297 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*](43) Reference mask: [:1,2&!@H*](43) 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,N2,H21,H22,N7,C8,H8,N9,O6 :2@N1,C2,H2,N3,C4,C5,C6,N2,H21,H22,N7,C8,H8,N9,O6] :1@N1,C2,H2,N3,C4,C5,C6,N2,H21,H22,N7,C8,H8,N9,O6 (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.c2 (1-112297, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 112297 frames and processed 112297 frames. TIME: Avg. throughput= 136130.6113 frames / second. ACTION OUTPUT: DATASETS (14 total): rms_2_aform "rms_2_aform" (double, rms), size is 112297 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 112297 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 112297 COM "COM" (double, distance), size is 112297 g1 "g1" (double, torsion(gamma)), size is 112297 d1 "d1" (double, torsion(delta)), size is 112297 e1 "e1" (double, torsion(epsilon)), size is 112297 z1 "z1" (double, torsion(zeta)), size is 112297 c1 "c1" (double, torsion(chin)), size is 112297 a2 "a2" (double, torsion(alpha)), size is 112297 b2 "b2" (double, torsion(beta)), size is 112297 g2 "g2" (double, torsion(gamma)), size is 112297 d2 "d2" (double, torsion(delta)), size is 112297 c2 "c2" (double, torsion(chin)), size is 112297 RUN TIMING: TIME: Init : 0.0000 s ( 0.01%) TIME: Trajectory Process : 0.8249 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 0.8251 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, 67 atoms, 2 res, box: Orthogonal, 1 mol INPUT TRAJECTORIES (1 total): 0: 'ctraj.c2' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 112297 of 112297) Coordinate processing will occur on 112297 frames. REFERENCE FRAMES (1 total): 0: [a-form]:1 Active reference frame for distance-based masks is '[a-form]:1' BEGIN TRAJECTORY PROCESSING: ----- ctraj.c2 (1-112297, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 112297 frames and processed 112297 frames. TIME: Avg. throughput= 561254.8855 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: 112297 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 112297 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: 112297 data points in each dimension. Hist: Allocating histogram, total bins = 100 Warning: Frame 164 Coordinates out of bounds (-1) Warning: Frame 173 Coordinates out of bounds (-1) Warning: Frame 194 Coordinates out of bounds (-1) Warning: Frame 1443 Coordinates out of bounds (-1) Warning: Frame 3395 Coordinates out of bounds (-1) Warning: Frame 6533 Coordinates out of bounds (-1) Warning: Frame 6534 Coordinates out of bounds (-1) Warning: Frame 6535 Coordinates out of bounds (-1) Warning: Frame 6846 Coordinates out of bounds (-1) Warning: Frame 9779 Coordinates out of bounds (-1) Warning: Frame 10168 Coordinates out of bounds (-1) Warning: Frame 11026 Coordinates out of bounds (-1) Warning: Frame 12758 Coordinates out of bounds (-1) Warning: Frame 13346 Coordinates out of bounds (-1) Warning: Frame 13487 Coordinates out of bounds (-1) Warning: Frame 13862 Coordinates out of bounds (-1) Warning: Frame 14803 Coordinates out of bounds (-1) Warning: Frame 14859 Coordinates out of bounds (-1) Warning: Frame 14862 Coordinates out of bounds (-1) Warning: Frame 15685 Coordinates out of bounds (-1) Warning: Frame 15686 Coordinates out of bounds (-1) Warning: Frame 15701 Coordinates out of bounds (-1) Warning: Frame 20235 Coordinates out of bounds (-1) Warning: Frame 20237 Coordinates out of bounds (-1) Warning: Frame 20285 Coordinates out of bounds (-1) Warning: Frame 22336 Coordinates out of bounds (-1) Warning: Frame 22338 Coordinates out of bounds (-1) Warning: Frame 23403 Coordinates out of bounds (-1) Warning: Frame 23506 Coordinates out of bounds (-1) Warning: Frame 24789 Coordinates out of bounds (-1) Warning: Frame 24790 Coordinates out of bounds (-1) Warning: Frame 24791 Coordinates out of bounds (-1) Warning: Frame 26834 Coordinates out of bounds (-1) Warning: Frame 26835 Coordinates out of bounds (-1) Warning: Frame 26836 Coordinates out of bounds (-1) Warning: Frame 28840 Coordinates out of bounds (-1) Warning: Frame 28950 Coordinates out of bounds (-1) Warning: Frame 30190 Coordinates out of bounds (-1) Warning: Frame 30191 Coordinates out of bounds (-1) Warning: Frame 30193 Coordinates out of bounds (-1) Warning: Frame 30194 Coordinates out of bounds (-1) Warning: Frame 30228 Coordinates out of bounds (-1) Warning: Frame 31001 Coordinates out of bounds (-1) Warning: Frame 31099 Coordinates out of bounds (-1) Warning: Frame 31387 Coordinates out of bounds (-1) Warning: Frame 31389 Coordinates out of bounds (-1) Warning: Frame 31390 Coordinates out of bounds (-1) Warning: Frame 31902 Coordinates out of bounds (-1) Warning: Frame 31993 Coordinates out of bounds (-1) Warning: Frame 32070 Coordinates out of bounds (-1) Warning: Frame 32384 Coordinates out of bounds (-1) Warning: Frame 33595 Coordinates out of bounds (-1) Warning: Frame 33756 Coordinates out of bounds (-1) Warning: Frame 33871 Coordinates out of bounds (-1) Warning: Frame 33872 Coordinates out of bounds (-1) Warning: Frame 35061 Coordinates out of bounds (-1) Warning: Frame 36681 Coordinates out of bounds (-1) Warning: Frame 37612 Coordinates out of bounds (-1) Warning: Frame 37613 Coordinates out of bounds (-1) Warning: Frame 37755 Coordinates out of bounds (-1) Warning: Frame 37762 Coordinates out of bounds (-1) Warning: Frame 38838 Coordinates out of bounds (-1) Warning: Frame 38932 Coordinates out of bounds (-1) Warning: Frame 38937 Coordinates out of bounds (-1) Warning: Frame 38938 Coordinates out of bounds (-1) Warning: Frame 39013 Coordinates out of bounds (-1) Warning: Frame 39014 Coordinates out of bounds (-1) Warning: Frame 39348 Coordinates out of bounds (-1) Warning: Frame 39437 Coordinates out of bounds (-1) Warning: Frame 39439 Coordinates out of bounds (-1) Warning: Frame 39700 Coordinates out of bounds (-1) Warning: Frame 39701 Coordinates out of bounds (-1) Warning: Frame 39917 Coordinates out of bounds (-1) Warning: Frame 39922 Coordinates out of bounds (-1) Warning: Frame 40144 Coordinates out of bounds (-1) Warning: Frame 40218 Coordinates out of bounds (-1) Warning: Frame 40707 Coordinates out of bounds (-1) Warning: Frame 40924 Coordinates out of bounds (-1) Warning: Frame 41212 Coordinates out of bounds (-1) Warning: Frame 41804 Coordinates out of bounds (-1) Warning: Frame 41902 Coordinates out of bounds (-1) Warning: Frame 42164 Coordinates out of bounds (-1) Warning: Frame 42212 Coordinates out of bounds (-1) Warning: Frame 42242 Coordinates out of bounds (-1) Warning: Frame 42468 Coordinates out of bounds (-1) Warning: Frame 42538 Coordinates out of bounds (-1) Warning: Frame 42645 Coordinates out of bounds (-1) Warning: Frame 42663 Coordinates out of bounds (-1) Warning: Frame 42885 Coordinates out of bounds (-1) Warning: Frame 42886 Coordinates out of bounds (-1) Warning: Frame 43168 Coordinates out of bounds (-1) Warning: Frame 43260 Coordinates out of bounds (-1) Warning: Frame 43502 Coordinates out of bounds (-1) Warning: Frame 43508 Coordinates out of bounds (-1) Warning: Frame 43603 Coordinates out of bounds (-1) Warning: Frame 43604 Coordinates out of bounds (-1) Warning: Frame 43605 Coordinates out of bounds (-1) Warning: Frame 43606 Coordinates out of bounds (-1) Warning: Frame 43636 Coordinates out of bounds (-1) Warning: Frame 43696 Coordinates out of bounds (-1) Warning: Frame 43698 Coordinates out of bounds (-1) Warning: Frame 43699 Coordinates out of bounds (-1) Warning: Frame 43796 Coordinates out of bounds (-1) Warning: Frame 43807 Coordinates out of bounds (-1) Warning: Frame 43808 Coordinates out of bounds (-1) Warning: Frame 43809 Coordinates out of bounds (-1) Warning: Frame 43812 Coordinates out of bounds (-1) Warning: Frame 44090 Coordinates out of bounds (-1) Warning: Frame 44091 Coordinates out of bounds (-1) Warning: Frame 44092 Coordinates out of bounds (-1) Warning: Frame 44093 Coordinates out of bounds (-1) Warning: Frame 44095 Coordinates out of bounds (-1) Warning: Frame 44096 Coordinates out of bounds (-1) Warning: Frame 44109 Coordinates out of bounds (-1) Warning: Frame 44110 Coordinates out of bounds (-1) Warning: Frame 44111 Coordinates out of bounds (-1) Warning: Frame 44112 Coordinates out of bounds (-1) Warning: Frame 44113 Coordinates out of bounds (-1) Warning: Frame 44114 Coordinates out of bounds (-1) Warning: Frame 44115 Coordinates out of bounds (-1) Warning: Frame 44217 Coordinates out of bounds (-1) Warning: Frame 44246 Coordinates out of bounds (-1) Warning: Frame 44247 Coordinates out of bounds (-1) Warning: Frame 44248 Coordinates out of bounds (-1) Warning: Frame 44249 Coordinates out of bounds (-1) Warning: Frame 44250 Coordinates out of bounds (-1) Warning: Frame 44251 Coordinates out of bounds (-1) Warning: Frame 44355 Coordinates out of bounds (-1) Warning: Frame 44356 Coordinates out of bounds (-1) Warning: Frame 44367 Coordinates out of bounds (-1) Warning: Frame 44369 Coordinates out of bounds (-1) Warning: Frame 44403 Coordinates out of bounds (-1) Warning: Frame 44760 Coordinates out of bounds (-1) Warning: Frame 45101 Coordinates out of bounds (-1) Warning: Frame 45414 Coordinates out of bounds (-1) Warning: Frame 45416 Coordinates out of bounds (-1) Warning: Frame 45419 Coordinates out of bounds (-1) Warning: Frame 45772 Coordinates out of bounds (-1) Warning: Frame 45773 Coordinates out of bounds (-1) Warning: Frame 45800 Coordinates out of bounds (-1) Warning: Frame 45860 Coordinates out of bounds (-1) Warning: Frame 45869 Coordinates out of bounds (-1) Warning: Frame 46381 Coordinates out of bounds (-1) Warning: Frame 46385 Coordinates out of bounds (-1) Warning: Frame 46802 Coordinates out of bounds (-1) Warning: Frame 46941 Coordinates out of bounds (-1) Warning: Frame 47051 Coordinates out of bounds (-1) Warning: Frame 47328 Coordinates out of bounds (-1) Warning: Frame 47768 Coordinates out of bounds (-1) Warning: Frame 48171 Coordinates out of bounds (-1) Warning: Frame 48370 Coordinates out of bounds (-1) Warning: Frame 48371 Coordinates out of bounds (-1) Warning: Frame 48404 Coordinates out of bounds (-1) Warning: Frame 48565 Coordinates out of bounds (-1) Warning: Frame 48566 Coordinates out of bounds (-1) Warning: Frame 48933 Coordinates out of bounds (-1) Warning: Frame 48934 Coordinates out of bounds (-1) Warning: Frame 49002 Coordinates out of bounds (-1) Warning: Frame 49003 Coordinates out of bounds (-1) Warning: Frame 49120 Coordinates out of bounds (-1) Warning: Frame 49321 Coordinates out of bounds (-1) Warning: Frame 49691 Coordinates out of bounds (-1) Warning: Frame 49951 Coordinates out of bounds (-1) Warning: Frame 50059 Coordinates out of bounds (-1) Warning: Frame 50133 Coordinates out of bounds (-1) Warning: Frame 50583 Coordinates out of bounds (-1) Warning: Frame 51798 Coordinates out of bounds (-1) Warning: Frame 51807 Coordinates out of bounds (-1) Warning: Frame 52056 Coordinates out of bounds (-1) Warning: Frame 52265 Coordinates out of bounds (-1) Warning: Frame 52266 Coordinates out of bounds (-1) Warning: Frame 52422 Coordinates out of bounds (-1) Warning: Frame 52855 Coordinates out of bounds (-1) Warning: Frame 53000 Coordinates out of bounds (-1) Warning: Frame 53112 Coordinates out of bounds (-1) Warning: Frame 53206 Coordinates out of bounds (-1) Warning: Frame 53420 Coordinates out of bounds (-1) Warning: Frame 53527 Coordinates out of bounds (-1) Warning: Frame 53561 Coordinates out of bounds (-1) Warning: Frame 53562 Coordinates out of bounds (-1) Warning: Frame 53564 Coordinates out of bounds (-1) Warning: Frame 53565 Coordinates out of bounds (-1) Warning: Frame 53566 Coordinates out of bounds (-1) Warning: Frame 53568 Coordinates out of bounds (-1) Warning: Frame 53685 Coordinates out of bounds (-1) Warning: Frame 53686 Coordinates out of bounds (-1) Warning: Frame 53891 Coordinates out of bounds (-1) Warning: Frame 54140 Coordinates out of bounds (-1) Warning: Frame 54272 Coordinates out of bounds (-1) Warning: Frame 54301 Coordinates out of bounds (-1) Warning: Frame 54646 Coordinates out of bounds (-1) Warning: Frame 54988 Coordinates out of bounds (-1) Warning: Frame 54989 Coordinates out of bounds (-1) Warning: Frame 55262 Coordinates out of bounds (-1) Warning: Frame 55393 Coordinates out of bounds (-1) Warning: Frame 56018 Coordinates out of bounds (-1) Warning: Frame 56120 Coordinates out of bounds (-1) Warning: Frame 56403 Coordinates out of bounds (-1) Warning: Frame 56798 Coordinates out of bounds (-1) Warning: Frame 56814 Coordinates out of bounds (-1) Warning: Frame 56951 Coordinates out of bounds (-1) Warning: Frame 57349 Coordinates out of bounds (-1) Warning: Frame 57353 Coordinates out of bounds (-1) Warning: Frame 57541 Coordinates out of bounds (-1) Warning: Frame 57708 Coordinates out of bounds (-1) Warning: Frame 57709 Coordinates out of bounds (-1) Warning: Frame 57710 Coordinates out of bounds (-1) Warning: Frame 58064 Coordinates out of bounds (-1) Warning: Frame 58068 Coordinates out of bounds (-1) Warning: Frame 58071 Coordinates out of bounds (-1) Warning: Frame 58072 Coordinates out of bounds (-1) Warning: Frame 58393 Coordinates out of bounds (-1) Warning: Frame 58565 Coordinates out of bounds (-1) Warning: Frame 58660 Coordinates out of bounds (-1) Warning: Frame 59226 Coordinates out of bounds (-1) Warning: Frame 59449 Coordinates out of bounds (-1) Warning: Frame 59544 Coordinates out of bounds (-1) Warning: Frame 59567 Coordinates out of bounds (-1) Warning: Frame 59668 Coordinates out of bounds (-1) Warning: Frame 59775 Coordinates out of bounds (-1) Warning: Frame 59920 Coordinates out of bounds (-1) Warning: Frame 59957 Coordinates out of bounds (-1) Warning: Frame 60012 Coordinates out of bounds (-1) Warning: Frame 60065 Coordinates out of bounds (-1) Warning: Frame 60107 Coordinates out of bounds (-1) Warning: Frame 60108 Coordinates out of bounds (-1) Warning: Frame 60154 Coordinates out of bounds (-1) Warning: Frame 60165 Coordinates out of bounds (-1) Warning: Frame 60433 Coordinates out of bounds (-1) Warning: Frame 60452 Coordinates out of bounds (-1) Warning: Frame 60481 Coordinates out of bounds (-1) Warning: Frame 60482 Coordinates out of bounds (-1) Warning: Frame 60488 Coordinates out of bounds (-1) Warning: Frame 60721 Coordinates out of bounds (-1) Warning: Frame 60794 Coordinates out of bounds (-1) Warning: Frame 60867 Coordinates out of bounds (-1) Warning: Frame 60869 Coordinates out of bounds (-1) Warning: Frame 60870 Coordinates out of bounds (-1) Warning: Frame 60927 Coordinates out of bounds (-1) Warning: Frame 60959 Coordinates out of bounds (-1) Warning: Frame 60964 Coordinates out of bounds (-1) Warning: Frame 61259 Coordinates out of bounds (-1) Warning: Frame 61448 Coordinates out of bounds (-1) Warning: Frame 61456 Coordinates out of bounds (-1) Warning: Frame 61466 Coordinates out of bounds (-1) Warning: Frame 61467 Coordinates out of bounds (-1) Warning: Frame 61485 Coordinates out of bounds (-1) Warning: Frame 61578 Coordinates out of bounds (-1) Warning: Frame 61707 Coordinates out of bounds (-1) 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Normalizing sum of bin populations to 1.0 Sum over all bins is 111876 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: 112297 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 112297 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: 112297 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 112297 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: 112297 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 112297 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: 112297 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 112297 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: 112297 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 112297 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: 112297 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 112297 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: 112297 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 112297 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: 112297 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 112297 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: 112297 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 112297 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: 112297 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 112297 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: 112297 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 112297 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: 112297 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 112297 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: 112297 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 112297 TIME: Analyses took 0.0329 seconds. DATASETS (36 total): rms_2_aform "rms_2_aform" (double, rms), size is 112297 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 112297 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 112297 COM "COM" (double, distance), size is 112297 g1 "g1" (double, torsion(gamma)), size is 112297 d1 "d1" (double, torsion(delta)), size is 112297 e1 "e1" (double, torsion(epsilon)), size is 112297 z1 "z1" (double, torsion(zeta)), size is 112297 c1 "c1" (double, torsion(chin)), size is 112297 a2 "a2" (double, torsion(alpha)), size is 112297 b2 "b2" (double, torsion(beta)), size is 112297 g2 "g2" (double, torsion(gamma)), size is 112297 d2 "d2" (double, torsion(delta)), size is 112297 c2 "c2" (double, torsion(chin)), size is 112297 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 : 0.2001 s ( 73.32%) TIME: Action Post : 0.0000 s ( 0.00%) TIME: Analysis : 0.0329 s ( 12.06%) TIME: Data File Write : 0.0397 s ( 14.56%) TIME: Other : 0.0000 s ( 0.00%) TIME: Run Total 0.2729 s ---------- RUN END --------------------------------------------------- TIME: Total execution time: 1.1080 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.