CPPTRAJ: Trajectory Analysis. V16.00b ___ ___ ___ ___ | \/ | \/ | \/ | _|_/\_|_/\_|_/\_|_ | Date/time: 06/03/16 12:18:24 | Available memory: 1.233 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.c1] Reading '../ctraj.c1' 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 :2@N1,C2,H2,N3,C4,C5,C6,N6,H61,H62,N7,C8,H8,N9 :1@N1,C6,H6,C5,H5,C4,N4,H41,H42,N3,C2,O2] DISTANCE: :2@N1,C2,H2,N3,C4,C5,C6,N6,H61,H62,N7,C8,H8,N9 to :1@N1,C6,H6,C5,H5,C4,N4,H41,H42,N3,C2,O2, 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@N1 :1@C2 type chi] DIHEDRAL: [:1@O4']-[:1@C1']-[:1@N1]-[:1@C2] 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 chi] 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, 63 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 88557 of 88557) Coordinate processing will occur on 88557 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*](39) Reference mask: [:1,2&!@H*](39) 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 :2@N1,C2,H2,N3,C4,C5,C6,N6,H61,H62,N7,C8,H8,N9 :1@N1,C6,H6,C5,H5,C4,N4,H41,H42,N3,C2,O2] :2@N1,C2,H2,N3,C4,C5,C6,N6,H61,H62,N7,C8,H8,N9 (14 atoms) to :1@N1,C6,H6,C5,H5,C4,N4,H41,H42,N3,C2,O2 (12 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@N1 :1@C2 type chi] [:1@O4'](1) [:1@C1'](1) [:1@N1](1) [:1@C2](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 chi] [:2@O4'](1) [:2@C1'](1) [:2@N9](1) [:2@C4](1) ----- ctraj.c1 (1-88557, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 88557 frames and processed 88557 frames. TIME: Avg. throughput= 188863.9839 frames / second. ACTION OUTPUT: DATASETS (14 total): rms_2_aform "rms_2_aform" (double, rms), size is 88557 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 88557 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 88557 COM "COM" (double, distance), size is 88557 g1 "g1" (double, torsion(gamma)), size is 88557 d1 "d1" (double, torsion(delta)), size is 88557 e1 "e1" (double, torsion(epsilon)), size is 88557 z1 "z1" (double, torsion(zeta)), size is 88557 c1 "c1" (double, torsion(chin)), size is 88557 a2 "a2" (double, torsion(alpha)), size is 88557 b2 "b2" (double, torsion(beta)), size is 88557 g2 "g2" (double, torsion(gamma)), size is 88557 d2 "d2" (double, torsion(delta)), size is 88557 c2 "c2" (double, torsion(chin)), size is 88557 RUN TIMING: TIME: Init : 0.0001 s ( 0.01%) TIME: Trajectory Process : 0.4689 s ( 99.97%) TIME: Action Post : 0.0000 s ( 0.00%) 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 0.4690 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, 63 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 88557 of 88557) Coordinate processing will occur on 88557 frames. REFERENCE FRAMES (1 total): 0: [a-form]:1 Active reference frame for distance-based masks is '[a-form]:1' BEGIN TRAJECTORY PROCESSING: ----- ctraj.c1 (1-88557, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 88557 frames and processed 88557 frames. TIME: Avg. throughput= 1032590.1915 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: 88557 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 88557 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: 88557 data points in each dimension. Hist: Allocating histogram, total bins = 100 Warning: Frame 524 Coordinates out of bounds (-1) Warning: Frame 876 Coordinates out of bounds (-1) Warning: Frame 1613 Coordinates out of bounds (-1) Warning: Frame 2217 Coordinates out of bounds (-1) Warning: Frame 2298 Coordinates out of bounds (-1) Warning: Frame 3034 Coordinates out of bounds (-1) Warning: Frame 3035 Coordinates out of bounds (-1) Warning: Frame 4788 Coordinates out of bounds (-1) Warning: Frame 5187 Coordinates out of bounds (-1) Warning: Frame 5273 Coordinates out of bounds (-1) Warning: Frame 5873 Coordinates out of bounds (-1) Warning: Frame 6036 Coordinates out of bounds (-1) Warning: Frame 6091 Coordinates out of bounds (-1) Warning: Frame 6225 Coordinates out of bounds (-1) Warning: Frame 6227 Coordinates out of bounds (-1) Warning: Frame 7131 Coordinates out of bounds (-1) Warning: Frame 7820 Coordinates out of bounds (-1) Warning: Frame 7961 Coordinates out of bounds (-1) Warning: Frame 8203 Coordinates out of bounds (-1) Warning: Frame 8396 Coordinates out of bounds (-1) Warning: Frame 8542 Coordinates out of bounds (-1) Warning: Frame 8740 Coordinates out of bounds (-1) Warning: Frame 9169 Coordinates out of bounds (-1) Warning: Frame 9170 Coordinates out of bounds (-1) Warning: Frame 9638 Coordinates out of bounds (-1) Warning: Frame 9812 Coordinates out of bounds (-1) Warning: Frame 9815 Coordinates out of bounds (-1) Warning: Frame 9992 Coordinates out of bounds (-1) Warning: Frame 9993 Coordinates out of bounds (-1) Warning: Frame 10052 Coordinates out of bounds (-1) Warning: Frame 10447 Coordinates out of bounds (-1) Warning: Frame 10457 Coordinates out of bounds (-1) Warning: Frame 10458 Coordinates out of bounds (-1) Warning: Frame 10604 Coordinates out of bounds (-1) Warning: Frame 10924 Coordinates out of bounds (-1) Warning: Frame 10925 Coordinates out of bounds (-1) Warning: Frame 11216 Coordinates out of bounds (-1) Warning: Frame 11293 Coordinates out of bounds (-1) Warning: Frame 11303 Coordinates out of bounds (-1) Warning: Frame 11555 Coordinates out of bounds (-1) Warning: Frame 11566 Coordinates out of bounds (-1) Warning: Frame 11983 Coordinates out of bounds (-1) Warning: Frame 12045 Coordinates out of bounds (-1) Warning: Frame 12261 Coordinates out of bounds (-1) Warning: Frame 12262 Coordinates out of bounds (-1) Warning: Frame 12557 Coordinates out of bounds (-1) Warning: Frame 12916 Coordinates out of bounds (-1) Warning: Frame 15098 Coordinates out of bounds (-1) Warning: Frame 15099 Coordinates out of bounds (-1) Warning: Frame 15258 Coordinates out of bounds (-1) Warning: Frame 15688 Coordinates out of bounds (-1) Warning: Frame 15863 Coordinates out of bounds (-1) Warning: Frame 16414 Coordinates out of bounds (-1) Warning: Frame 17392 Coordinates out of bounds (-1) Warning: Frame 17418 Coordinates out of bounds (-1) Warning: Frame 17485 Coordinates out of bounds (-1) Warning: Frame 17763 Coordinates out of bounds (-1) Warning: Frame 17809 Coordinates out of bounds (-1) Warning: Frame 18040 Coordinates out of bounds (-1) Warning: Frame 18041 Coordinates out of bounds (-1) Warning: Frame 18043 Coordinates out of bounds (-1) Warning: Frame 18070 Coordinates out of bounds (-1) Warning: Frame 18323 Coordinates out of bounds (-1) Warning: Frame 19241 Coordinates out of bounds (-1) Warning: Frame 19515 Coordinates out of bounds (-1) Warning: Frame 19958 Coordinates out of bounds (-1) Warning: Frame 20872 Coordinates out of bounds (-1) Warning: Frame 20873 Coordinates out of bounds (-1) Warning: Frame 20979 Coordinates out of bounds (-1) Warning: Frame 21196 Coordinates out of bounds (-1) Warning: Frame 21208 Coordinates out of bounds (-1) Warning: Frame 21244 Coordinates out of bounds (-1) Warning: Frame 21495 Coordinates out of bounds (-1) Warning: Frame 21796 Coordinates out of bounds (-1) Warning: Frame 22044 Coordinates out of bounds (-1) Warning: Frame 22501 Coordinates out of bounds (-1) Warning: Frame 22502 Coordinates out of bounds (-1) Warning: Frame 22503 Coordinates out of bounds (-1) Warning: Frame 22504 Coordinates out of bounds (-1) Warning: Frame 22505 Coordinates out of bounds (-1) Warning: Frame 22562 Coordinates out of bounds (-1) Warning: Frame 22698 Coordinates out of bounds (-1) Warning: Frame 22722 Coordinates out of bounds (-1) Warning: Frame 22723 Coordinates out of bounds (-1) Warning: Frame 22788 Coordinates out of bounds (-1) Warning: Frame 22924 Coordinates out of bounds (-1) Warning: Frame 22989 Coordinates out of bounds (-1) Warning: Frame 23439 Coordinates out of bounds (-1) Warning: Frame 23727 Coordinates out of bounds (-1) Warning: Frame 23781 Coordinates out of bounds (-1) Warning: Frame 23782 Coordinates out of bounds (-1) Warning: Frame 23817 Coordinates out of bounds (-1) Warning: Frame 24222 Coordinates out of bounds (-1) Warning: Frame 24227 Coordinates out of bounds (-1) Warning: Frame 24360 Coordinates out of bounds (-1) Warning: Frame 24361 Coordinates out of bounds (-1) Warning: Frame 24483 Coordinates out of bounds (-1) Warning: Frame 24496 Coordinates out of bounds (-1) Warning: Frame 24925 Coordinates out of bounds (-1) Warning: Frame 25134 Coordinates out of bounds (-1) Warning: Frame 25135 Coordinates out of bounds (-1) Warning: Frame 25482 Coordinates out of bounds (-1) Warning: Frame 25483 Coordinates out of bounds (-1) Warning: Frame 25485 Coordinates out of bounds (-1) Warning: Frame 25486 Coordinates out of bounds (-1) Warning: Frame 26205 Coordinates out of bounds (-1) Warning: Frame 26206 Coordinates out of bounds (-1) Warning: Frame 26427 Coordinates out of bounds (-1) Warning: Frame 26428 Coordinates out of bounds (-1) Warning: Frame 26430 Coordinates out of bounds (-1) Warning: Frame 28335 Coordinates out of bounds (-1) Warning: Frame 28563 Coordinates out of bounds (-1) Warning: Frame 28658 Coordinates out of bounds (-1) Warning: Frame 28659 Coordinates out of bounds (-1) Warning: Frame 28661 Coordinates out of bounds (-1) Warning: Frame 28689 Coordinates out of bounds (-1) Warning: Frame 28721 Coordinates out of bounds (-1) Warning: Frame 28959 Coordinates out of bounds (-1) Warning: Frame 29569 Coordinates out of bounds (-1) Warning: Frame 29576 Coordinates out of bounds (-1) Warning: Frame 29899 Coordinates out of bounds (-1) Warning: Frame 29933 Coordinates out of bounds (-1) Warning: Frame 30179 Coordinates out of bounds (-1) Warning: Frame 30375 Coordinates out of bounds (-1) Warning: Frame 30449 Coordinates out of bounds (-1) Warning: Frame 30659 Coordinates out of bounds (-1) Warning: Frame 30664 Coordinates out of bounds (-1) Warning: Frame 30667 Coordinates out of bounds (-1) Warning: Frame 30669 Coordinates out of bounds (-1) Warning: Frame 30671 Coordinates out of bounds (-1) Warning: Frame 31182 Coordinates out of bounds (-1) Warning: Frame 31441 Coordinates out of bounds (-1) Warning: Frame 31777 Coordinates out of bounds (-1) Warning: Frame 31778 Coordinates out of bounds (-1) Warning: Frame 32255 Coordinates out of bounds (-1) Warning: Frame 32441 Coordinates out of bounds (-1) Warning: Frame 32620 Coordinates out of bounds (-1) Warning: Frame 33108 Coordinates out of bounds (-1) Warning: Frame 33178 Coordinates out of bounds (-1) Warning: Frame 33332 Coordinates out of bounds (-1) Warning: Frame 33413 Coordinates out of bounds (-1) Warning: Frame 33565 Coordinates out of bounds (-1) Warning: Frame 33566 Coordinates out of bounds (-1) Warning: Frame 33567 Coordinates out of bounds (-1) Warning: Frame 33974 Coordinates out of bounds (-1) Warning: Frame 34673 Coordinates out of bounds (-1) Warning: Frame 34696 Coordinates out of bounds (-1) Warning: Frame 34718 Coordinates out of bounds (-1) Warning: Frame 34799 Coordinates out of bounds (-1) Warning: Frame 35036 Coordinates out of bounds (-1) Warning: Frame 35299 Coordinates out of bounds (-1) Warning: Frame 35352 Coordinates out of bounds (-1) Warning: Frame 35480 Coordinates out of bounds (-1) Warning: Frame 35659 Coordinates out of bounds (-1) Warning: Frame 35993 Coordinates out of bounds (-1) Warning: Frame 36085 Coordinates out of bounds (-1) Warning: Frame 36093 Coordinates out of bounds (-1) Warning: Frame 36617 Coordinates out of bounds (-1) Warning: Frame 37939 Coordinates out of bounds (-1) Warning: Frame 37940 Coordinates out of bounds (-1) Warning: Frame 38101 Coordinates out of bounds (-1) Warning: Frame 38240 Coordinates out of bounds (-1) Warning: Frame 38456 Coordinates out of bounds (-1) Warning: Frame 38916 Coordinates out of bounds (-1) Warning: Frame 38950 Coordinates out of bounds (-1) Warning: Frame 39026 Coordinates out of bounds (-1) Warning: Frame 39063 Coordinates out of bounds (-1) Warning: Frame 39128 Coordinates out of bounds (-1) Warning: Frame 39572 Coordinates out of bounds (-1) Warning: Frame 39637 Coordinates out of bounds (-1) Warning: Frame 39708 Coordinates out of bounds (-1) Warning: Frame 39716 Coordinates out of bounds (-1) Warning: Frame 39869 Coordinates out of bounds (-1) Warning: Frame 39870 Coordinates out of bounds (-1) Warning: Frame 39936 Coordinates out of bounds (-1) Warning: Frame 40122 Coordinates out of bounds (-1) Warning: Frame 40180 Coordinates out of bounds (-1) Warning: Frame 40311 Coordinates out of bounds (-1) Warning: Frame 40483 Coordinates out of bounds (-1) Warning: Frame 40578 Coordinates out of bounds (-1) Warning: Frame 40654 Coordinates out of bounds (-1) Warning: Frame 40751 Coordinates out of bounds (-1) Warning: Frame 40816 Coordinates out of bounds (-1) Warning: Frame 40817 Coordinates out of bounds (-1) Warning: Frame 40912 Coordinates out of bounds (-1) Warning: Frame 40938 Coordinates out of bounds (-1) Warning: Frame 41054 Coordinates out of bounds (-1) Warning: Frame 41139 Coordinates out of bounds (-1) Warning: Frame 41172 Coordinates out of bounds (-1) Warning: Frame 41329 Coordinates out of bounds (-1) Warning: Frame 41748 Coordinates out of bounds (-1) Warning: Frame 41751 Coordinates out of bounds (-1) Warning: Frame 41907 Coordinates out of bounds (-1) Warning: Frame 41989 Coordinates out of bounds (-1) Warning: Frame 42260 Coordinates out of bounds (-1) Warning: Frame 42550 Coordinates out of bounds (-1) Warning: Frame 42872 Coordinates out of bounds (-1) Warning: Frame 42938 Coordinates out of bounds (-1) Warning: Frame 43080 Coordinates out of bounds (-1) Warning: Frame 43121 Coordinates out of bounds (-1) Warning: Frame 43272 Coordinates out of bounds (-1) Warning: Frame 43480 Coordinates out of bounds (-1) Warning: Frame 43557 Coordinates out of bounds (-1) Warning: Frame 43668 Coordinates out of bounds (-1) Warning: Frame 43976 Coordinates out of bounds (-1) Warning: Frame 44158 Coordinates out of bounds (-1) Warning: Frame 44193 Coordinates out of bounds (-1) Warning: Frame 44321 Coordinates out of bounds (-1) Warning: Frame 44897 Coordinates out of bounds (-1) Warning: Frame 45040 Coordinates out of bounds (-1) Warning: Frame 45077 Coordinates out of bounds (-1) Warning: Frame 45152 Coordinates out of bounds (-1) Warning: Frame 45154 Coordinates out of bounds (-1) Warning: Frame 45204 Coordinates out of bounds (-1) Warning: Frame 45456 Coordinates out of bounds (-1) Warning: Frame 45483 Coordinates out of bounds (-1) Warning: Frame 45518 Coordinates out of bounds (-1) Warning: Frame 45559 Coordinates out of bounds (-1) Warning: Frame 45607 Coordinates out of bounds (-1) Warning: Frame 45680 Coordinates out of bounds (-1) Warning: Frame 45807 Coordinates out of bounds (-1) Warning: Frame 45819 Coordinates out of bounds (-1) Warning: Frame 46601 Coordinates out of bounds (-1) Warning: Frame 46723 Coordinates out of bounds (-1) Warning: Frame 46866 Coordinates out of bounds (-1) Warning: Frame 46867 Coordinates out of bounds (-1) Warning: Frame 46893 Coordinates out of bounds (-1) Warning: Frame 47071 Coordinates out of bounds (-1) Warning: Frame 47093 Coordinates out of bounds (-1) Warning: Frame 47133 Coordinates out of bounds (-1) Warning: 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out of bounds (-1) Warning: Frame 83791 Coordinates out of bounds (-1) Warning: Frame 84903 Coordinates out of bounds (-1) Warning: Frame 85172 Coordinates out of bounds (-1) Warning: Frame 85173 Coordinates out of bounds (-1) Warning: Frame 85174 Coordinates out of bounds (-1) Warning: Frame 85175 Coordinates out of bounds (-1) Warning: Frame 85233 Coordinates out of bounds (-1) Warning: Frame 85257 Coordinates out of bounds (-1) Warning: Frame 85374 Coordinates out of bounds (-1) Warning: Frame 85375 Coordinates out of bounds (-1) Warning: Frame 85376 Coordinates out of bounds (-1) Warning: Frame 85377 Coordinates out of bounds (-1) Warning: Frame 85378 Coordinates out of bounds (-1) Warning: Frame 85697 Coordinates out of bounds (-1) Warning: Frame 85775 Coordinates out of bounds (-1) Warning: Frame 86187 Coordinates out of bounds (-1) Warning: Frame 86188 Coordinates out of bounds (-1) Warning: Frame 86383 Coordinates out of bounds (-1) Warning: Frame 86441 Coordinates out of bounds (-1) Warning: Frame 86443 Coordinates out of bounds (-1) Warning: Frame 86523 Coordinates out of bounds (-1) Warning: Frame 86676 Coordinates out of bounds (-1) Warning: Frame 86677 Coordinates out of bounds (-1) Warning: Frame 86691 Coordinates out of bounds (-1) Warning: Frame 86698 Coordinates out of bounds (-1) Warning: Frame 86921 Coordinates out of bounds (-1) Warning: Frame 87134 Coordinates out of bounds (-1) Warning: Frame 87718 Coordinates out of bounds (-1) Warning: Frame 88166 Coordinates out of bounds (-1) Warning: Frame 88194 Coordinates out of bounds (-1) Warning: Frame 88407 Coordinates out of bounds (-1) Warning: Frame 88408 Coordinates out of bounds (-1) Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 88064 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: 88557 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 88557 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: 88557 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 88557 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: 88557 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 88557 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: 88557 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 88557 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: 88557 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 88557 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: 88557 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 88557 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: 88557 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 88557 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: 88557 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 88557 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: 88557 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 88557 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: 88557 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 88557 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: 88557 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 88557 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: 88557 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 88557 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: 88557 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 88557 TIME: Analyses took 0.0158 seconds. DATASETS (36 total): rms_2_aform "rms_2_aform" (double, rms), size is 88557 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 88557 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 88557 COM "COM" (double, distance), size is 88557 g1 "g1" (double, torsion(gamma)), size is 88557 d1 "d1" (double, torsion(delta)), size is 88557 e1 "e1" (double, torsion(epsilon)), size is 88557 z1 "z1" (double, torsion(zeta)), size is 88557 c1 "c1" (double, torsion(chin)), size is 88557 a2 "a2" (double, torsion(alpha)), size is 88557 b2 "b2" (double, torsion(beta)), size is 88557 g2 "g2" (double, torsion(gamma)), size is 88557 d2 "d2" (double, torsion(delta)), size is 88557 c2 "c2" (double, torsion(chin)), size is 88557 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 : 0.0858 s ( 58.59%) TIME: Action Post : 0.0000 s ( 0.00%) TIME: Analysis : 0.0158 s ( 10.79%) TIME: Data File Write : 0.0447 s ( 30.56%) TIME: Other : 0.0000 s ( 0.00%) TIME: Run Total 0.1464 s ---------- RUN END --------------------------------------------------- TIME: Total execution time: 0.6284 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.