CPPTRAJ: Trajectory Analysis. V16.00b ___ ___ ___ ___ | \/ | \/ | \/ | _|_/\_|_/\_|_/\_|_ | Date/time: 06/03/16 14:44:30 | Available memory: 1.600 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,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.c2' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 93027 of 93027) Coordinate processing will occur on 93027 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.c2 (1-93027, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 93027 frames and processed 93027 frames. TIME: Avg. throughput= 168144.5841 frames / second. ACTION OUTPUT: DATASETS (14 total): rms_2_aform "rms_2_aform" (double, rms), size is 93027 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 93027 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 93027 COM "COM" (double, distance), size is 93027 g1 "g1" (double, torsion(gamma)), size is 93027 d1 "d1" (double, torsion(delta)), size is 93027 e1 "e1" (double, torsion(epsilon)), size is 93027 z1 "z1" (double, torsion(zeta)), size is 93027 c1 "c1" (double, torsion(chin)), size is 93027 a2 "a2" (double, torsion(alpha)), size is 93027 b2 "b2" (double, torsion(beta)), size is 93027 g2 "g2" (double, torsion(gamma)), size is 93027 d2 "d2" (double, torsion(delta)), size is 93027 c2 "c2" (double, torsion(chin)), size is 93027 RUN TIMING: TIME: Init : 0.0001 s ( 0.01%) TIME: Trajectory Process : 0.5533 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 ( 0.01%) TIME: Other : 0.0000 s ( 0.00%) TIME: Run Total 0.5534 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.c2' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 93027 of 93027) Coordinate processing will occur on 93027 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 (1-93027, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 93027 frames and processed 93027 frames. TIME: Avg. throughput= 692190.9297 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: 93027 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 93027 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: 93027 data points in each dimension. Hist: Allocating histogram, total bins = 100 Warning: Frame 833 Coordinates out of bounds (-1) Warning: Frame 1180 Coordinates out of bounds (-1) Warning: Frame 1201 Coordinates out of bounds (-1) Warning: Frame 1313 Coordinates out of bounds (-1) Warning: Frame 1323 Coordinates out of bounds (-1) Warning: Frame 1770 Coordinates out of bounds (-1) Warning: Frame 1771 Coordinates out of bounds (-1) Warning: Frame 2091 Coordinates out of bounds (-1) Warning: Frame 2092 Coordinates out of bounds (-1) Warning: Frame 2154 Coordinates out of bounds (-1) Warning: Frame 2411 Coordinates out of bounds (-1) Warning: Frame 2412 Coordinates out of bounds (-1) Warning: Frame 2687 Coordinates out of bounds (-1) Warning: Frame 2798 Coordinates out of bounds (-1) Warning: Frame 2962 Coordinates out of bounds (-1) Warning: Frame 2966 Coordinates out of bounds (-1) Warning: Frame 2967 Coordinates out of bounds (-1) Warning: Frame 3003 Coordinates out of bounds (-1) Warning: Frame 3035 Coordinates out of bounds (-1) Warning: Frame 3278 Coordinates out of bounds (-1) Warning: Frame 3288 Coordinates out of bounds (-1) Warning: Frame 3330 Coordinates out of bounds (-1) Warning: Frame 3412 Coordinates out of bounds (-1) Warning: Frame 3821 Coordinates out of bounds (-1) Warning: Frame 3871 Coordinates out of bounds (-1) Warning: Frame 3957 Coordinates out of bounds (-1) Warning: Frame 3958 Coordinates out of bounds (-1) Warning: Frame 3959 Coordinates out of bounds (-1) Warning: Frame 4120 Coordinates out of bounds (-1) Warning: Frame 4934 Coordinates out of bounds (-1) Warning: Frame 4970 Coordinates out of bounds (-1) Warning: Frame 4971 Coordinates out of bounds (-1) Warning: Frame 5393 Coordinates out of bounds (-1) Warning: Frame 5756 Coordinates out of bounds (-1) Warning: Frame 5782 Coordinates out of bounds (-1) Warning: Frame 6217 Coordinates out of bounds (-1) Warning: Frame 6399 Coordinates out of bounds (-1) Warning: Frame 6654 Coordinates out of bounds (-1) Warning: Frame 6656 Coordinates out of bounds (-1) Warning: Frame 6680 Coordinates out of bounds (-1) Warning: Frame 6681 Coordinates out of bounds (-1) Warning: Frame 7269 Coordinates out of bounds (-1) Warning: Frame 7622 Coordinates out of bounds (-1) Warning: Frame 7800 Coordinates out of bounds (-1) Warning: Frame 8547 Coordinates out of bounds (-1) Warning: Frame 8559 Coordinates out of bounds (-1) Warning: Frame 8568 Coordinates out of bounds (-1) Warning: Frame 8591 Coordinates out of bounds (-1) Warning: Frame 8688 Coordinates out of bounds (-1) Warning: Frame 8690 Coordinates out of bounds (-1) Warning: Frame 8691 Coordinates out of bounds (-1) Warning: Frame 8692 Coordinates out of bounds (-1) Warning: Frame 8693 Coordinates out of bounds (-1) Warning: Frame 8778 Coordinates out of bounds (-1) Warning: Frame 9725 Coordinates out of bounds (-1) Warning: Frame 9962 Coordinates out of bounds (-1) Warning: Frame 9973 Coordinates out of bounds (-1) Warning: Frame 11137 Coordinates out of bounds (-1) Warning: Frame 11615 Coordinates out of bounds (-1) Warning: Frame 11881 Coordinates out of bounds (-1) Warning: Frame 12416 Coordinates out of bounds (-1) Warning: Frame 12872 Coordinates out of bounds (-1) Warning: Frame 13129 Coordinates out of bounds (-1) Warning: Frame 13146 Coordinates out of bounds (-1) Warning: Frame 13237 Coordinates out of bounds (-1) Warning: Frame 13285 Coordinates out of bounds (-1) Warning: Frame 13286 Coordinates out of bounds (-1) Warning: Frame 13321 Coordinates out of bounds (-1) Warning: Frame 13648 Coordinates out of bounds (-1) Warning: Frame 13707 Coordinates out of bounds (-1) Warning: Frame 13793 Coordinates out of bounds (-1) Warning: Frame 13797 Coordinates out of bounds (-1) Warning: Frame 13803 Coordinates out of bounds (-1) Warning: Frame 13945 Coordinates out of bounds (-1) Warning: Frame 13949 Coordinates out of bounds (-1) Warning: Frame 13950 Coordinates out of bounds (-1) Warning: Frame 14385 Coordinates out of bounds (-1) Warning: Frame 14840 Coordinates out of bounds (-1) Warning: Frame 14942 Coordinates out of bounds (-1) Warning: Frame 14981 Coordinates out of bounds (-1) Warning: Frame 14993 Coordinates out of bounds (-1) Warning: Frame 15009 Coordinates out of bounds (-1) Warning: Frame 15010 Coordinates out of bounds (-1) Warning: Frame 15011 Coordinates out of bounds (-1) Warning: Frame 15206 Coordinates out of bounds (-1) Warning: Frame 15656 Coordinates out of bounds (-1) Warning: Frame 15658 Coordinates out of bounds (-1) Warning: Frame 15659 Coordinates out of bounds (-1) Warning: Frame 15660 Coordinates out of bounds (-1) Warning: Frame 15677 Coordinates out of bounds (-1) Warning: Frame 16046 Coordinates out of bounds (-1) Warning: Frame 16217 Coordinates out of bounds (-1) Warning: Frame 16796 Coordinates out of bounds (-1) Warning: Frame 17724 Coordinates out of bounds (-1) Warning: Frame 18719 Coordinates out of bounds (-1) Warning: Frame 18755 Coordinates out of bounds (-1) Warning: Frame 19396 Coordinates out of bounds (-1) Warning: Frame 19695 Coordinates out of bounds (-1) Warning: Frame 19751 Coordinates out of bounds (-1) Warning: Frame 19962 Coordinates out of bounds (-1) Warning: Frame 19963 Coordinates out of bounds (-1) Warning: Frame 19965 Coordinates out of bounds (-1) Warning: Frame 21382 Coordinates out of bounds (-1) Warning: Frame 21443 Coordinates out of bounds (-1) Warning: Frame 21665 Coordinates out of bounds (-1) Warning: Frame 22524 Coordinates out of bounds (-1) Warning: Frame 22525 Coordinates out of bounds (-1) Warning: Frame 22642 Coordinates out of bounds (-1) Warning: Frame 23026 Coordinates out of bounds (-1) Warning: Frame 23287 Coordinates out of bounds (-1) Warning: Frame 23363 Coordinates out of bounds (-1) Warning: Frame 24072 Coordinates out of bounds (-1) Warning: Frame 24840 Coordinates out of bounds (-1) Warning: Frame 25045 Coordinates out of bounds (-1) Warning: Frame 25143 Coordinates out of bounds (-1) Warning: Frame 25144 Coordinates out of bounds (-1) Warning: Frame 25827 Coordinates out of bounds (-1) Warning: Frame 27398 Coordinates out of bounds (-1) Warning: Frame 27415 Coordinates out of bounds (-1) Warning: Frame 27416 Coordinates out of bounds (-1) Warning: Frame 27834 Coordinates out of bounds (-1) Warning: Frame 28103 Coordinates out of bounds (-1) Warning: Frame 28224 Coordinates out of bounds (-1) Warning: Frame 28226 Coordinates out of bounds (-1) Warning: Frame 28603 Coordinates out of bounds (-1) Warning: Frame 28611 Coordinates out of bounds (-1) Warning: Frame 28770 Coordinates out of bounds (-1) Warning: Frame 28966 Coordinates out of bounds (-1) Warning: Frame 28999 Coordinates out of bounds (-1) Warning: Frame 29001 Coordinates out of bounds (-1) Warning: Frame 29013 Coordinates out of bounds (-1) Warning: Frame 29465 Coordinates out of bounds (-1) Warning: Frame 30066 Coordinates out of bounds (-1) Warning: Frame 30197 Coordinates out of bounds (-1) Warning: Frame 30202 Coordinates out of bounds (-1) Warning: Frame 30821 Coordinates out of bounds (-1) Warning: Frame 31773 Coordinates out of bounds (-1) Warning: Frame 31874 Coordinates out of bounds (-1) Warning: Frame 31875 Coordinates out of bounds (-1) Warning: Frame 32145 Coordinates out of bounds (-1) Warning: Frame 32189 Coordinates out of bounds (-1) Warning: Frame 32352 Coordinates out of bounds (-1) Warning: Frame 32353 Coordinates out of bounds (-1) Warning: Frame 32360 Coordinates out of bounds (-1) Warning: Frame 32415 Coordinates out of bounds (-1) Warning: Frame 32419 Coordinates out of bounds (-1) Warning: Frame 32484 Coordinates out of bounds (-1) Warning: Frame 32485 Coordinates out of bounds (-1) Warning: Frame 32638 Coordinates out of bounds (-1) Warning: Frame 32740 Coordinates out of bounds (-1) Warning: Frame 32742 Coordinates out of bounds (-1) Warning: Frame 32744 Coordinates out of bounds (-1) Warning: Frame 32804 Coordinates out of bounds (-1) Warning: Frame 32805 Coordinates out of bounds (-1) Warning: Frame 32806 Coordinates out of bounds (-1) Warning: Frame 32948 Coordinates out of bounds (-1) Warning: Frame 33082 Coordinates out of bounds (-1) Warning: Frame 33145 Coordinates out of bounds (-1) Warning: Frame 33148 Coordinates out of bounds (-1) Warning: Frame 33149 Coordinates out of bounds (-1) Warning: Frame 33237 Coordinates out of bounds (-1) Warning: Frame 33289 Coordinates out of bounds (-1) Warning: Frame 33290 Coordinates out of bounds (-1) Warning: Frame 33292 Coordinates out of bounds (-1) Warning: Frame 33293 Coordinates out of bounds (-1) Warning: Frame 33366 Coordinates out of bounds (-1) Warning: Frame 33367 Coordinates out of bounds (-1) Warning: Frame 33491 Coordinates out of bounds (-1) Warning: Frame 33553 Coordinates out of bounds (-1) Warning: Frame 33798 Coordinates out of bounds (-1) Warning: Frame 33860 Coordinates out of bounds (-1) Warning: Frame 33862 Coordinates out of bounds (-1) Warning: Frame 33967 Coordinates out of bounds (-1) Warning: Frame 34076 Coordinates out of bounds (-1) Warning: Frame 34077 Coordinates out of bounds (-1) Warning: Frame 34092 Coordinates out of bounds (-1) Warning: Frame 34125 Coordinates out of bounds (-1) Warning: Frame 34126 Coordinates out of bounds (-1) Warning: Frame 34203 Coordinates out of bounds (-1) Warning: Frame 34254 Coordinates out of bounds (-1) Warning: Frame 34665 Coordinates out of bounds (-1) Warning: Frame 34666 Coordinates out of bounds (-1) Warning: Frame 34667 Coordinates out of bounds (-1) Warning: Frame 34942 Coordinates out of bounds (-1) Warning: Frame 34948 Coordinates out of bounds (-1) Warning: Frame 35181 Coordinates out of bounds (-1) Warning: Frame 35184 Coordinates out of bounds (-1) Warning: Frame 35208 Coordinates out of bounds (-1) Warning: Frame 35657 Coordinates out of bounds (-1) Warning: Frame 35658 Coordinates out of bounds (-1) Warning: Frame 35659 Coordinates out of bounds (-1) Warning: Frame 35666 Coordinates out of bounds (-1) Warning: Frame 35691 Coordinates out of bounds (-1) Warning: Frame 35692 Coordinates out of bounds (-1) Warning: Frame 36113 Coordinates out of bounds (-1) Warning: Frame 36114 Coordinates out of bounds (-1) Warning: Frame 36116 Coordinates out of bounds (-1) Warning: Frame 36117 Coordinates out of bounds (-1) Warning: Frame 36118 Coordinates out of bounds (-1) Warning: Frame 36119 Coordinates out of bounds (-1) Warning: Frame 36160 Coordinates out of bounds (-1) Warning: Frame 36163 Coordinates out of bounds (-1) Warning: Frame 36175 Coordinates out of bounds (-1) Warning: Frame 36176 Coordinates out of bounds (-1) Warning: Frame 36181 Coordinates out of bounds (-1) Warning: Frame 36201 Coordinates out of bounds (-1) Warning: Frame 36287 Coordinates out of bounds (-1) Warning: Frame 36288 Coordinates out of bounds (-1) Warning: Frame 36410 Coordinates out of bounds (-1) Warning: Frame 36525 Coordinates out of bounds (-1) Warning: Frame 36530 Coordinates out of bounds (-1) Warning: Frame 36536 Coordinates out of bounds (-1) Warning: Frame 36537 Coordinates out of bounds (-1) Warning: Frame 36700 Coordinates out of bounds (-1) Warning: Frame 36703 Coordinates out of bounds (-1) Warning: Frame 36727 Coordinates out of bounds (-1) Warning: Frame 36803 Coordinates out of bounds (-1) Warning: Frame 36808 Coordinates out of bounds (-1) Warning: Frame 36821 Coordinates out of bounds (-1) Warning: Frame 37010 Coordinates out of bounds (-1) Warning: Frame 37101 Coordinates out of bounds (-1) Warning: Frame 37108 Coordinates out of bounds (-1) Warning: Frame 37119 Coordinates out of bounds (-1) Warning: Frame 37181 Coordinates out of bounds (-1) Warning: Frame 37185 Coordinates out of bounds (-1) Warning: Frame 37228 Coordinates out of bounds (-1) Warning: Frame 37229 Coordinates out of bounds (-1) Warning: Frame 37741 Coordinates out of bounds (-1) Warning: Frame 38102 Coordinates out of bounds (-1) Warning: Frame 38283 Coordinates out of bounds (-1) Warning: Frame 38897 Coordinates out of bounds (-1) Warning: Frame 38912 Coordinates out of bounds (-1) Warning: Frame 38987 Coordinates out of bounds (-1) Warning: Frame 39012 Coordinates out of bounds (-1) Warning: Frame 39284 Coordinates out of bounds (-1) Warning: Frame 39290 Coordinates out of bounds (-1) Warning: Frame 39291 Coordinates out of bounds (-1) Warning: Frame 39293 Coordinates out of bounds (-1) Warning: Frame 39494 Coordinates out of bounds (-1) Warning: Frame 39509 Coordinates out of bounds (-1) Warning: Frame 39616 Coordinates out of bounds (-1) Warning: Frame 39705 Coordinates out of bounds (-1) Warning: Frame 39800 Coordinates out of bounds (-1) Warning: Frame 39801 Coordinates out of bounds (-1) Warning: Frame 39824 Coordinates out of bounds (-1) Warning: Frame 40092 Coordinates out of bounds (-1) Warning: Frame 40213 Coordinates out of bounds (-1) Warning: Frame 40318 Coordinates out of bounds (-1) Warning: Frame 40475 Coordinates out of bounds (-1) Warning: Frame 40476 Coordinates out of bounds (-1) Warning: Frame 40609 Coordinates out of bounds (-1) Warning: Frame 40639 Coordinates out of bounds (-1) Warning: Frame 40857 Coordinates out of bounds (-1) Warning: Frame 40922 Coordinates out of bounds (-1) Warning: Frame 40927 Coordinates out of bounds (-1) Warning: Frame 41029 Coordinates out of bounds (-1) Warning: Frame 41030 Coordinates out of bounds (-1) Warning: Frame 41031 Coordinates out of bounds (-1) Warning: Frame 41073 Coordinates out of bounds (-1) Warning: Frame 41346 Coordinates out of bounds (-1) Warning: Frame 41640 Coordinates out of bounds (-1) Warning: Frame 42086 Coordinates out of bounds (-1) Warning: Frame 42087 Coordinates out of bounds (-1) Warning: Frame 42089 Coordinates out of bounds (-1) Warning: Frame 42092 Coordinates out of bounds (-1) Warning: Frame 42126 Coordinates out of bounds (-1) Warning: Frame 42148 Coordinates out of bounds (-1) Warning: Frame 42394 Coordinates out of bounds (-1) Warning: Frame 42396 Coordinates out of bounds (-1) Warning: 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Coordinates out of bounds (-1) Warning: Frame 84282 Coordinates out of bounds (-1) Warning: Frame 84284 Coordinates out of bounds (-1) Warning: Frame 84510 Coordinates out of bounds (-1) Warning: Frame 84512 Coordinates out of bounds (-1) Warning: Frame 84513 Coordinates out of bounds (-1) Warning: Frame 85744 Coordinates out of bounds (-1) Warning: Frame 86142 Coordinates out of bounds (-1) Warning: Frame 88060 Coordinates out of bounds (-1) Warning: Frame 88671 Coordinates out of bounds (-1) Warning: Frame 88672 Coordinates out of bounds (-1) Warning: Frame 88677 Coordinates out of bounds (-1) Warning: Frame 88891 Coordinates out of bounds (-1) Warning: Frame 89298 Coordinates out of bounds (-1) Warning: Frame 89332 Coordinates out of bounds (-1) Warning: Frame 90948 Coordinates out of bounds (-1) Warning: Frame 91557 Coordinates out of bounds (-1) Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 92530 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: 93027 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 93027 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: 93027 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 93027 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: 93027 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 93027 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: 93027 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 93027 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: 93027 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 93027 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: 93027 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 93027 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: 93027 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 93027 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: 93027 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 93027 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: 93027 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 93027 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: 93027 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 93027 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: 93027 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 93027 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: 93027 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 93027 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: 93027 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 93027 TIME: Analyses took 0.0211 seconds. DATASETS (36 total): rms_2_aform "rms_2_aform" (double, rms), size is 93027 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 93027 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 93027 COM "COM" (double, distance), size is 93027 g1 "g1" (double, torsion(gamma)), size is 93027 d1 "d1" (double, torsion(delta)), size is 93027 e1 "e1" (double, torsion(epsilon)), size is 93027 z1 "z1" (double, torsion(zeta)), size is 93027 c1 "c1" (double, torsion(chin)), size is 93027 a2 "a2" (double, torsion(alpha)), size is 93027 b2 "b2" (double, torsion(beta)), size is 93027 g2 "g2" (double, torsion(gamma)), size is 93027 d2 "d2" (double, torsion(delta)), size is 93027 c2 "c2" (double, torsion(chin)), size is 93027 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 ( 0.06%) TIME: Trajectory Process : 0.1344 s ( 76.30%) TIME: Action Post : 0.0000 s ( 0.00%) TIME: Analysis : 0.0211 s ( 12.00%) TIME: Data File Write : 0.0205 s ( 11.62%) TIME: Other : 0.0000 s ( 0.00%) TIME: Run Total 0.1761 s ---------- RUN END --------------------------------------------------- TIME: Total execution time: 0.7421 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.