CPPTRAJ: Trajectory Analysis. V16.00b ___ ___ ___ ___ | \/ | \/ | \/ | _|_/\_|_/\_|_/\_|_ | Date/time: 06/02/16 14:53:09 | Available memory: 2.524 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,N6,H61,H62,N7,C8,H8,N9] 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,N6,H61,H62,N7,C8,H8,N9, 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, 65 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 13011 of 13011) Coordinate processing will occur on 13011 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*](41) Reference mask: [:1,2&!@H*](41) 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,N6,H61,H62,N7,C8,H8,N9] :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,N6,H61,H62,N7,C8,H8,N9 (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 (1-13011, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 13011 frames and processed 13011 frames. TIME: Avg. throughput= 207876.6576 frames / second. ACTION OUTPUT: DATASETS (14 total): rms_2_aform "rms_2_aform" (double, rms), size is 13011 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 13011 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 13011 COM "COM" (double, distance), size is 13011 g1 "g1" (double, torsion(gamma)), size is 13011 d1 "d1" (double, torsion(delta)), size is 13011 e1 "e1" (double, torsion(epsilon)), size is 13011 z1 "z1" (double, torsion(zeta)), size is 13011 c1 "c1" (double, torsion(chin)), size is 13011 a2 "a2" (double, torsion(alpha)), size is 13011 b2 "b2" (double, torsion(beta)), size is 13011 g2 "g2" (double, torsion(gamma)), size is 13011 d2 "d2" (double, torsion(delta)), size is 13011 c2 "c2" (double, torsion(chin)), size is 13011 RUN TIMING: TIME: Init : 0.0000 s ( 0.03%) TIME: Trajectory Process : 0.0626 s ( 99.89%) TIME: Action Post : 0.0000 s ( 0.01%) TIME: Analysis : 0.0000 s ( 0.00%) TIME: Data File Write : 0.0000 s ( 0.04%) TIME: Other : 0.0000 s ( 0.00%) TIME: Run Total 0.0627 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, 65 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 13011 of 13011) Coordinate processing will occur on 13011 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 (1-13011, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 13011 frames and processed 13011 frames. TIME: Avg. throughput= 929822.0539 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: 13011 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 13011 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: 13011 data points in each dimension. Hist: Allocating histogram, total bins = 100 Warning: Frame 11 Coordinates out of bounds (-1) Warning: Frame 12 Coordinates out of bounds (-1) Warning: Frame 33 Coordinates out of bounds (-1) Warning: Frame 34 Coordinates out of bounds (-1) Warning: Frame 115 Coordinates out of bounds (-1) Warning: Frame 139 Coordinates out of bounds (-1) Warning: Frame 178 Coordinates out of bounds (-1) Warning: Frame 179 Coordinates out of bounds (-1) Warning: Frame 180 Coordinates out of bounds (-1) Warning: Frame 227 Coordinates out of bounds (-1) Warning: Frame 241 Coordinates out of bounds (-1) Warning: Frame 247 Coordinates out of bounds (-1) Warning: Frame 248 Coordinates out of bounds (-1) Warning: Frame 250 Coordinates out of bounds (-1) Warning: Frame 252 Coordinates out of bounds (-1) Warning: Frame 253 Coordinates out of bounds (-1) Warning: Frame 254 Coordinates out of bounds (-1) Warning: Frame 259 Coordinates out of bounds (-1) Warning: Frame 285 Coordinates out of bounds (-1) Warning: Frame 317 Coordinates out of bounds (-1) Warning: Frame 365 Coordinates out of bounds (-1) Warning: Frame 415 Coordinates out of bounds (-1) Warning: Frame 416 Coordinates out of bounds (-1) Warning: Frame 448 Coordinates out of bounds (-1) Warning: Frame 450 Coordinates out of bounds (-1) Warning: Frame 492 Coordinates out of bounds (-1) Warning: Frame 494 Coordinates out of bounds (-1) Warning: Frame 495 Coordinates out of bounds (-1) Warning: Frame 499 Coordinates out of bounds (-1) Warning: Frame 663 Coordinates out of bounds (-1) Warning: Frame 702 Coordinates out of bounds (-1) Warning: Frame 813 Coordinates out of bounds (-1) Warning: Frame 816 Coordinates out of bounds (-1) Warning: Frame 880 Coordinates out of bounds (-1) Warning: Frame 919 Coordinates out of bounds (-1) Warning: Frame 946 Coordinates out of bounds (-1) Warning: Frame 970 Coordinates out of bounds (-1) Warning: Frame 992 Coordinates out of bounds (-1) Warning: Frame 1146 Coordinates out of bounds (-1) Warning: Frame 1170 Coordinates out of bounds (-1) Warning: Frame 1174 Coordinates out of bounds (-1) Warning: Frame 1245 Coordinates out of bounds (-1) Warning: Frame 1246 Coordinates out of bounds (-1) Warning: Frame 1252 Coordinates out of bounds (-1) Warning: Frame 1420 Coordinates out of bounds (-1) Warning: Frame 1421 Coordinates out of bounds (-1) Warning: Frame 1429 Coordinates out of bounds (-1) Warning: Frame 1452 Coordinates out of bounds (-1) Warning: Frame 1471 Coordinates out of bounds (-1) Warning: Frame 1553 Coordinates out of bounds (-1) Warning: Frame 1562 Coordinates out of bounds (-1) Warning: Frame 1573 Coordinates out of bounds (-1) Warning: Frame 1576 Coordinates out of bounds (-1) Warning: Frame 1577 Coordinates out of bounds (-1) Warning: Frame 1600 Coordinates out of bounds (-1) Warning: Frame 1704 Coordinates out of bounds (-1) Warning: Frame 1707 Coordinates out of bounds (-1) Warning: Frame 1801 Coordinates out of bounds (-1) Warning: Frame 1802 Coordinates out of bounds (-1) Warning: Frame 1822 Coordinates out of bounds (-1) Warning: Frame 1878 Coordinates out of bounds (-1) Warning: Frame 1919 Coordinates out of bounds (-1) Warning: Frame 1960 Coordinates out of bounds (-1) Warning: Frame 1963 Coordinates out of bounds (-1) Warning: Frame 1980 Coordinates out of bounds (-1) Warning: Frame 2037 Coordinates out of bounds (-1) Warning: Frame 2048 Coordinates out of bounds (-1) Warning: Frame 2216 Coordinates out of bounds (-1) Warning: Frame 2280 Coordinates out of bounds (-1) Warning: Frame 2321 Coordinates out of bounds (-1) Warning: Frame 2346 Coordinates out of bounds (-1) Warning: Frame 2347 Coordinates out of bounds (-1) Warning: Frame 2348 Coordinates out of bounds (-1) Warning: Frame 2370 Coordinates out of bounds (-1) Warning: Frame 2399 Coordinates out of bounds (-1) Warning: Frame 2457 Coordinates out of bounds (-1) Warning: Frame 2523 Coordinates out of bounds (-1) Warning: Frame 2568 Coordinates out of bounds (-1) Warning: Frame 2650 Coordinates out of bounds (-1) Warning: Frame 2651 Coordinates out of bounds (-1) Warning: Frame 2652 Coordinates out of bounds (-1) Warning: Frame 2653 Coordinates out of bounds (-1) Warning: Frame 2667 Coordinates out of bounds (-1) Warning: Frame 2691 Coordinates out of bounds (-1) Warning: Frame 2736 Coordinates out of bounds (-1) Warning: Frame 2744 Coordinates out of bounds (-1) Warning: Frame 2831 Coordinates out of bounds (-1) Warning: Frame 2960 Coordinates out of bounds (-1) Warning: Frame 2962 Coordinates out of bounds (-1) Warning: Frame 2963 Coordinates out of bounds (-1) Warning: Frame 3032 Coordinates out of bounds (-1) Warning: Frame 3033 Coordinates out of bounds (-1) Warning: Frame 3155 Coordinates out of bounds (-1) Warning: Frame 3156 Coordinates out of bounds (-1) Warning: Frame 3211 Coordinates out of bounds (-1) Warning: Frame 3231 Coordinates out of bounds (-1) Warning: Frame 3232 Coordinates out of bounds (-1) Warning: Frame 3268 Coordinates out of bounds (-1) Warning: Frame 3279 Coordinates out of bounds (-1) Warning: Frame 3280 Coordinates out of bounds (-1) Warning: Frame 3363 Coordinates out of bounds (-1) Warning: Frame 3440 Coordinates out of bounds (-1) Warning: Frame 3446 Coordinates out of bounds (-1) Warning: Frame 3448 Coordinates out of bounds (-1) Warning: Frame 3452 Coordinates out of bounds (-1) Warning: Frame 3453 Coordinates out of bounds (-1) Warning: Frame 3473 Coordinates out of bounds (-1) Warning: Frame 3514 Coordinates out of bounds (-1) Warning: Frame 3549 Coordinates out of bounds (-1) Warning: Frame 3550 Coordinates out of bounds (-1) Warning: Frame 3557 Coordinates out of bounds (-1) Warning: Frame 3561 Coordinates out of bounds (-1) Warning: Frame 3562 Coordinates out of bounds (-1) Warning: Frame 3566 Coordinates out of bounds (-1) Warning: Frame 3567 Coordinates out of bounds (-1) Warning: Frame 3570 Coordinates out of bounds (-1) Warning: Frame 3593 Coordinates out of bounds (-1) Warning: Frame 3648 Coordinates out of bounds (-1) Warning: Frame 3649 Coordinates out of bounds (-1) Warning: Frame 3658 Coordinates out of bounds (-1) Warning: Frame 3684 Coordinates out of bounds (-1) Warning: Frame 3699 Coordinates out of bounds (-1) Warning: Frame 3749 Coordinates out of bounds (-1) Warning: Frame 3752 Coordinates out of bounds (-1) Warning: Frame 3753 Coordinates out of bounds (-1) Warning: Frame 3851 Coordinates out of bounds (-1) Warning: Frame 3852 Coordinates out of bounds (-1) Warning: Frame 3853 Coordinates out of bounds (-1) Warning: Frame 4110 Coordinates out of bounds (-1) Warning: Frame 4112 Coordinates out of bounds (-1) Warning: Frame 4131 Coordinates out of bounds (-1) Warning: Frame 4132 Coordinates out of bounds (-1) Warning: Frame 4133 Coordinates out of bounds (-1) Warning: Frame 4134 Coordinates out of bounds (-1) Warning: Frame 4139 Coordinates out of bounds (-1) Warning: Frame 4157 Coordinates out of bounds (-1) Warning: Frame 4158 Coordinates out of bounds (-1) Warning: Frame 4159 Coordinates out of bounds (-1) Warning: Frame 4321 Coordinates out of bounds (-1) Warning: Frame 4372 Coordinates out of bounds (-1) Warning: Frame 4383 Coordinates out of bounds (-1) Warning: Frame 4486 Coordinates out of bounds (-1) Warning: Frame 4525 Coordinates out of bounds (-1) Warning: Frame 4576 Coordinates out of bounds (-1) Warning: Frame 4577 Coordinates out of bounds (-1) Warning: Frame 4588 Coordinates out of bounds (-1) Warning: Frame 4618 Coordinates out of bounds (-1) Warning: Frame 4635 Coordinates out of bounds (-1) Warning: Frame 4636 Coordinates out of bounds (-1) Warning: Frame 4638 Coordinates out of bounds (-1) Warning: Frame 4794 Coordinates out of bounds (-1) Warning: Frame 4961 Coordinates out of bounds (-1) Warning: Frame 5020 Coordinates out of bounds (-1) Warning: Frame 5051 Coordinates out of bounds (-1) Warning: Frame 5052 Coordinates out of bounds (-1) Warning: Frame 5205 Coordinates out of bounds (-1) Warning: Frame 5228 Coordinates out of bounds (-1) Warning: Frame 5230 Coordinates out of bounds (-1) Warning: Frame 5429 Coordinates out of bounds (-1) Warning: Frame 5444 Coordinates out of bounds (-1) Warning: Frame 5447 Coordinates out of bounds (-1) Warning: Frame 5448 Coordinates out of bounds (-1) Warning: Frame 5712 Coordinates out of bounds (-1) Warning: Frame 5789 Coordinates out of bounds (-1) Warning: Frame 5790 Coordinates out of bounds (-1) Warning: Frame 5791 Coordinates out of bounds (-1) Warning: Frame 5817 Coordinates out of bounds (-1) Warning: Frame 5818 Coordinates out of bounds (-1) Warning: Frame 5875 Coordinates out of bounds (-1) Warning: Frame 5898 Coordinates out of bounds (-1) Warning: Frame 5937 Coordinates out of bounds (-1) Warning: Frame 5938 Coordinates out of bounds (-1) Warning: Frame 5994 Coordinates out of bounds (-1) Warning: Frame 6028 Coordinates out of bounds (-1) Warning: Frame 6058 Coordinates out of bounds (-1) Warning: Frame 6060 Coordinates out of bounds (-1) Warning: Frame 6061 Coordinates out of bounds (-1) Warning: Frame 6091 Coordinates out of bounds (-1) Warning: Frame 6092 Coordinates out of bounds (-1) Warning: Frame 6115 Coordinates out of bounds (-1) Warning: Frame 6116 Coordinates out of bounds (-1) Warning: Frame 6129 Coordinates out of bounds (-1) Warning: Frame 6159 Coordinates out of bounds (-1) Warning: Frame 6163 Coordinates out of bounds (-1) Warning: Frame 6172 Coordinates out of bounds (-1) Warning: Frame 6174 Coordinates out of bounds (-1) Warning: Frame 6175 Coordinates out of bounds (-1) Warning: Frame 6231 Coordinates out of bounds (-1) Warning: Frame 6232 Coordinates out of bounds (-1) Warning: Frame 6233 Coordinates out of bounds (-1) Warning: Frame 6241 Coordinates out of bounds (-1) Warning: Frame 6283 Coordinates out of bounds (-1) Warning: Frame 6297 Coordinates out of bounds (-1) Warning: Frame 6343 Coordinates out of bounds (-1) Warning: Frame 6430 Coordinates out of bounds (-1) Warning: Frame 6478 Coordinates out of bounds (-1) Warning: Frame 6490 Coordinates out of bounds (-1) Warning: Frame 6491 Coordinates out of bounds (-1) Warning: Frame 6493 Coordinates out of bounds (-1) Warning: Frame 6494 Coordinates out of bounds (-1) Warning: Frame 6495 Coordinates out of bounds (-1) Warning: Frame 6497 Coordinates out of bounds (-1) Warning: Frame 6591 Coordinates out of bounds (-1) Warning: Frame 6643 Coordinates out of bounds (-1) Warning: Frame 6647 Coordinates out of bounds (-1) Warning: Frame 6689 Coordinates out of bounds (-1) Warning: Frame 6692 Coordinates out of bounds (-1) Warning: Frame 6693 Coordinates out of bounds (-1) Warning: Frame 6714 Coordinates out of bounds (-1) Warning: Frame 6729 Coordinates out of bounds (-1) Warning: Frame 6730 Coordinates out of bounds (-1) Warning: Frame 6731 Coordinates out of bounds (-1) Warning: Frame 6732 Coordinates out of bounds (-1) Warning: Frame 6735 Coordinates out of bounds (-1) Warning: Frame 6828 Coordinates out of bounds (-1) Warning: Frame 6830 Coordinates out of bounds (-1) Warning: Frame 6831 Coordinates out of bounds (-1) Warning: Frame 6843 Coordinates out of bounds (-1) Warning: Frame 6949 Coordinates out of bounds (-1) Warning: Frame 6994 Coordinates out of bounds (-1) Warning: Frame 7005 Coordinates out of bounds (-1) Warning: Frame 7081 Coordinates out of bounds (-1) Warning: Frame 7256 Coordinates out of bounds (-1) Warning: Frame 7310 Coordinates out of bounds (-1) Warning: Frame 7311 Coordinates out of bounds (-1) Warning: Frame 7329 Coordinates out of bounds (-1) Warning: Frame 7392 Coordinates out of bounds (-1) Warning: Frame 7453 Coordinates out of bounds (-1) Warning: Frame 7485 Coordinates out of bounds (-1) Warning: Frame 7527 Coordinates out of bounds (-1) Warning: Frame 7579 Coordinates out of bounds (-1) Warning: Frame 7583 Coordinates out of bounds (-1) Warning: Frame 7592 Coordinates out of bounds (-1) Warning: Frame 7593 Coordinates out of bounds (-1) Warning: Frame 7665 Coordinates out of bounds (-1) Warning: 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bounds (-1) Warning: Frame 8052 Coordinates out of bounds (-1) Warning: Frame 8057 Coordinates out of bounds (-1) Warning: Frame 8060 Coordinates out of bounds (-1) Warning: Frame 8063 Coordinates out of bounds (-1) Warning: Frame 8064 Coordinates out of bounds (-1) Warning: Frame 8157 Coordinates out of bounds (-1) Warning: Frame 8160 Coordinates out of bounds (-1) Warning: Frame 8171 Coordinates out of bounds (-1) Warning: Frame 8177 Coordinates out of bounds (-1) Warning: Frame 8178 Coordinates out of bounds (-1) Warning: Frame 8179 Coordinates out of bounds (-1) Warning: Frame 8232 Coordinates out of bounds (-1) Warning: Frame 8292 Coordinates out of bounds (-1) Warning: Frame 8341 Coordinates out of bounds (-1) Warning: Frame 8343 Coordinates out of bounds (-1) Warning: Frame 8347 Coordinates out of bounds (-1) Warning: Frame 8387 Coordinates out of bounds (-1) Warning: Frame 8389 Coordinates out of bounds (-1) Warning: Frame 8418 Coordinates out of bounds (-1) Warning: Frame 8433 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Warning: Frame 12840 Coordinates out of bounds (-1) Warning: Frame 12873 Coordinates out of bounds (-1) Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 12638 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: 13011 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 13011 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: 13011 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 13011 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: 13011 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 13011 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: 13011 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 13011 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: 13011 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 13011 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: 13011 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 13011 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: 13011 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 13011 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: 13011 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 13011 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: 13011 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 13011 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: 13011 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 13011 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: 13011 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 13011 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: 13011 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 13011 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: 13011 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 13011 TIME: Analyses took 0.0026 seconds. DATASETS (36 total): rms_2_aform "rms_2_aform" (double, rms), size is 13011 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 13011 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 13011 COM "COM" (double, distance), size is 13011 g1 "g1" (double, torsion(gamma)), size is 13011 d1 "d1" (double, torsion(delta)), size is 13011 e1 "e1" (double, torsion(epsilon)), size is 13011 z1 "z1" (double, torsion(zeta)), size is 13011 c1 "c1" (double, torsion(chin)), size is 13011 a2 "a2" (double, torsion(alpha)), size is 13011 b2 "b2" (double, torsion(beta)), size is 13011 g2 "g2" (double, torsion(gamma)), size is 13011 d2 "d2" (double, torsion(delta)), size is 13011 c2 "c2" (double, torsion(chin)), size is 13011 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 : 0.0000 s ( 0.04%) TIME: Trajectory Process : 0.0140 s ( 37.90%) TIME: Action Post : 0.0000 s ( 0.00%) TIME: Analysis : 0.0026 s ( 7.00%) TIME: Data File Write : 0.0203 s ( 55.00%) TIME: Other : 0.0000 s ( 0.00%) TIME: Run Total 0.0369 s ---------- RUN END --------------------------------------------------- TIME: Total execution time: 0.1089 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.