CPPTRAJ: Trajectory Analysis. V16.00b ___ ___ ___ ___ | \/ | \/ | \/ | _|_/\_|_/\_|_/\_|_ | Date/time: 05/26/16 12:24:09 | Available memory: 6.985 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.c4] Reading '../ctraj.c4' 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,C2,H2,N3,C4,C5,C6,N2,H21,H22,N7,C8,H8,N9,O6] DISTANCE: :2@N1,C2,H2,N3,C4,C5,C6,N6,H61,H62,N7,C8,H8,N9 to :1@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.c4' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 2443 of 2443) Coordinate processing will occur on 2443 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 :2@N1,C2,H2,N3,C4,C5,C6,N6,H61,H62,N7,C8,H8,N9 :1@N1,C2,H2,N3,C4,C5,C6,N2,H21,H22,N7,C8,H8,N9,O6] :2@N1,C2,H2,N3,C4,C5,C6,N6,H61,H62,N7,C8,H8,N9 (14 atoms) to :1@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.c4 (1-2443, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 2443 frames and processed 2443 frames. TIME: Avg. throughput= 96967.5320 frames / second. ACTION OUTPUT: DATASETS (14 total): rms_2_aform "rms_2_aform" (double, rms), size is 2443 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 2443 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 2443 COM "COM" (double, distance), size is 2443 g1 "g1" (double, torsion(gamma)), size is 2443 d1 "d1" (double, torsion(delta)), size is 2443 e1 "e1" (double, torsion(epsilon)), size is 2443 z1 "z1" (double, torsion(zeta)), size is 2443 c1 "c1" (double, torsion(chin)), size is 2443 a2 "a2" (double, torsion(alpha)), size is 2443 b2 "b2" (double, torsion(beta)), size is 2443 g2 "g2" (double, torsion(gamma)), size is 2443 d2 "d2" (double, torsion(delta)), size is 2443 c2 "c2" (double, torsion(chin)), size is 2443 RUN TIMING: TIME: Init : 0.0001 s ( 0.21%) TIME: Trajectory Process : 0.0252 s ( 99.48%) TIME: Action Post : 0.0000 s ( 0.02%) TIME: Analysis : 0.0000 s ( 0.00%) TIME: Data File Write : 0.0000 s ( 0.15%) TIME: Other : 0.0000 s ( 0.00%) TIME: Run Total 0.0253 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.c4' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 2443 of 2443) Coordinate processing will occur on 2443 frames. REFERENCE FRAMES (1 total): 0: [a-form]:1 Active reference frame for distance-based masks is '[a-form]:1' BEGIN TRAJECTORY PROCESSING: ----- ctraj.c4 (1-2443, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 2443 frames and processed 2443 frames. TIME: Avg. throughput= 337012.0017 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: 2443 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 2443 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: 2443 data points in each dimension. Hist: Allocating histogram, total bins = 100 Warning: Frame 1 Coordinates out of bounds (-1) Warning: Frame 2 Coordinates out of bounds (-1) Warning: Frame 3 Coordinates out of bounds (-1) Warning: Frame 4 Coordinates out of bounds (-1) Warning: Frame 13 Coordinates out of bounds (-1) Warning: Frame 15 Coordinates out of bounds (-1) Warning: Frame 28 Coordinates out of bounds (-1) Warning: Frame 29 Coordinates out of bounds (-1) Warning: Frame 31 Coordinates out of bounds (-1) Warning: Frame 41 Coordinates out of bounds (-1) Warning: Frame 47 Coordinates out of bounds (-1) Warning: Frame 64 Coordinates out of bounds (-1) Warning: Frame 65 Coordinates out of bounds (-1) Warning: Frame 66 Coordinates out of bounds (-1) Warning: Frame 67 Coordinates out of bounds (-1) Warning: Frame 74 Coordinates out of bounds (-1) Warning: Frame 75 Coordinates out of bounds (-1) Warning: Frame 77 Coordinates out of bounds (-1) Warning: Frame 82 Coordinates out of bounds (-1) Warning: Frame 83 Coordinates out of bounds (-1) Warning: Frame 97 Coordinates out of bounds (-1) Warning: Frame 98 Coordinates out of bounds (-1) Warning: Frame 99 Coordinates out of bounds (-1) Warning: Frame 101 Coordinates out of bounds (-1) Warning: Frame 102 Coordinates out of bounds (-1) Warning: Frame 114 Coordinates out of bounds (-1) Warning: Frame 116 Coordinates out of bounds (-1) Warning: Frame 117 Coordinates out of bounds (-1) Warning: Frame 118 Coordinates out of bounds (-1) Warning: Frame 119 Coordinates out of bounds (-1) Warning: Frame 120 Coordinates out of bounds (-1) Warning: Frame 121 Coordinates out of bounds (-1) Warning: Frame 122 Coordinates out of bounds (-1) Warning: Frame 124 Coordinates out of bounds (-1) Warning: Frame 125 Coordinates out of bounds (-1) Warning: Frame 132 Coordinates out of bounds (-1) Warning: Frame 140 Coordinates out of bounds (-1) Warning: Frame 153 Coordinates out of bounds (-1) Warning: Frame 164 Coordinates out of bounds (-1) Warning: Frame 165 Coordinates out of bounds (-1) Warning: Frame 166 Coordinates out of bounds (-1) Warning: Frame 170 Coordinates out of bounds (-1) Warning: Frame 195 Coordinates out of bounds (-1) Warning: Frame 232 Coordinates out of bounds (-1) Warning: Frame 234 Coordinates out of bounds (-1) Warning: Frame 235 Coordinates out of bounds (-1) Warning: Frame 236 Coordinates out of bounds (-1) Warning: Frame 249 Coordinates out of bounds (-1) Warning: Frame 250 Coordinates out of bounds (-1) Warning: Frame 257 Coordinates out of bounds (-1) Warning: Frame 258 Coordinates out of bounds (-1) Warning: Frame 259 Coordinates out of bounds (-1) Warning: Frame 261 Coordinates out of bounds (-1) Warning: Frame 268 Coordinates out of bounds (-1) Warning: Frame 269 Coordinates out of bounds (-1) Warning: Frame 270 Coordinates out of bounds (-1) Warning: Frame 273 Coordinates out of bounds (-1) Warning: Frame 275 Coordinates out of bounds (-1) Warning: Frame 276 Coordinates out of bounds (-1) Warning: Frame 277 Coordinates out of bounds (-1) Warning: Frame 278 Coordinates out of bounds (-1) Warning: Frame 279 Coordinates out of bounds (-1) Warning: Frame 280 Coordinates out of bounds (-1) Warning: Frame 281 Coordinates out of bounds (-1) Warning: Frame 287 Coordinates out of bounds (-1) Warning: Frame 288 Coordinates out of bounds (-1) Warning: Frame 289 Coordinates out of bounds (-1) Warning: Frame 292 Coordinates out of bounds (-1) Warning: Frame 293 Coordinates out of bounds (-1) Warning: Frame 294 Coordinates out of bounds (-1) Warning: Frame 295 Coordinates out of bounds (-1) Warning: Frame 296 Coordinates out of bounds (-1) Warning: Frame 300 Coordinates out of bounds (-1) Warning: Frame 302 Coordinates out of bounds (-1) Warning: Frame 303 Coordinates out of bounds (-1) Warning: Frame 316 Coordinates out of bounds (-1) Warning: Frame 317 Coordinates out of bounds (-1) Warning: Frame 324 Coordinates out of bounds (-1) Warning: Frame 326 Coordinates out of bounds (-1) Warning: Frame 327 Coordinates out of bounds (-1) Warning: Frame 338 Coordinates out of bounds (-1) Warning: Frame 341 Coordinates out of bounds (-1) Warning: Frame 349 Coordinates out of bounds (-1) Warning: Frame 362 Coordinates out of bounds (-1) Warning: Frame 363 Coordinates out of bounds (-1) Warning: Frame 378 Coordinates out of bounds (-1) Warning: Frame 382 Coordinates out of bounds (-1) Warning: Frame 389 Coordinates out of bounds (-1) Warning: Frame 390 Coordinates out of bounds (-1) Warning: Frame 399 Coordinates out of bounds (-1) Warning: Frame 409 Coordinates out of bounds (-1) Warning: Frame 410 Coordinates out of bounds (-1) Warning: Frame 429 Coordinates out of bounds (-1) Warning: Frame 430 Coordinates out of bounds (-1) Warning: Frame 431 Coordinates out of bounds (-1) Warning: Frame 432 Coordinates out of bounds (-1) Warning: Frame 433 Coordinates out of bounds (-1) Warning: Frame 437 Coordinates out of bounds (-1) Warning: Frame 439 Coordinates out of bounds (-1) Warning: Frame 441 Coordinates out of bounds (-1) Warning: Frame 443 Coordinates out of bounds (-1) Warning: Frame 447 Coordinates out of bounds (-1) Warning: Frame 461 Coordinates out of bounds (-1) Warning: Frame 462 Coordinates out of bounds (-1) Warning: Frame 463 Coordinates out of bounds (-1) Warning: Frame 483 Coordinates out of bounds (-1) Warning: Frame 488 Coordinates out of bounds (-1) Warning: Frame 489 Coordinates out of bounds (-1) Warning: Frame 490 Coordinates out of bounds (-1) Warning: Frame 491 Coordinates out of bounds (-1) Warning: Frame 492 Coordinates out of bounds (-1) Warning: Frame 493 Coordinates out of bounds (-1) Warning: Frame 494 Coordinates out of bounds (-1) Warning: Frame 495 Coordinates out of bounds (-1) Warning: Frame 502 Coordinates out of bounds (-1) Warning: Frame 503 Coordinates out of bounds (-1) Warning: Frame 504 Coordinates out of bounds (-1) Warning: Frame 508 Coordinates out of bounds (-1) Warning: Frame 515 Coordinates out of bounds (-1) Warning: Frame 518 Coordinates out of bounds (-1) Warning: Frame 519 Coordinates out of bounds (-1) Warning: Frame 525 Coordinates out of bounds (-1) Warning: Frame 537 Coordinates out of bounds (-1) Warning: Frame 547 Coordinates out of bounds (-1) Warning: Frame 552 Coordinates out of bounds (-1) Warning: Frame 553 Coordinates out of bounds (-1) Warning: Frame 554 Coordinates out of bounds (-1) Warning: Frame 555 Coordinates out of bounds (-1) Warning: Frame 556 Coordinates out of bounds (-1) Warning: Frame 557 Coordinates out of bounds (-1) Warning: Frame 558 Coordinates out of bounds (-1) Warning: Frame 559 Coordinates out of bounds (-1) Warning: Frame 560 Coordinates out of bounds (-1) Warning: Frame 562 Coordinates out of bounds (-1) Warning: Frame 563 Coordinates out of bounds (-1) Warning: Frame 574 Coordinates out of bounds (-1) Warning: Frame 575 Coordinates out of bounds (-1) Warning: Frame 576 Coordinates out of bounds (-1) Warning: Frame 578 Coordinates out of bounds (-1) Warning: Frame 579 Coordinates out of bounds (-1) Warning: Frame 580 Coordinates out of bounds (-1) Warning: Frame 581 Coordinates out of bounds (-1) Warning: Frame 582 Coordinates out of bounds (-1) Warning: Frame 583 Coordinates out of bounds (-1) Warning: Frame 593 Coordinates out of bounds (-1) Warning: Frame 594 Coordinates out of bounds (-1) Warning: Frame 595 Coordinates out of bounds (-1) Warning: Frame 596 Coordinates out of bounds (-1) Warning: Frame 597 Coordinates out of bounds (-1) Warning: Frame 606 Coordinates out of bounds (-1) Warning: Frame 607 Coordinates out of bounds (-1) Warning: Frame 614 Coordinates out of bounds (-1) Warning: Frame 617 Coordinates out of bounds (-1) Warning: Frame 618 Coordinates out of bounds (-1) Warning: Frame 619 Coordinates out of bounds (-1) Warning: Frame 630 Coordinates out of bounds (-1) Warning: Frame 631 Coordinates out of bounds (-1) Warning: Frame 645 Coordinates out of bounds (-1) Warning: Frame 649 Coordinates out of bounds (-1) Warning: Frame 652 Coordinates out of bounds (-1) Warning: Frame 664 Coordinates out of bounds (-1) Warning: Frame 674 Coordinates out of bounds (-1) Warning: Frame 675 Coordinates out of bounds (-1) Warning: Frame 715 Coordinates out of bounds (-1) Warning: Frame 718 Coordinates out of bounds (-1) Warning: Frame 723 Coordinates out of bounds (-1) Warning: Frame 727 Coordinates out of bounds (-1) Warning: Frame 729 Coordinates out of bounds (-1) Warning: Frame 731 Coordinates out of bounds (-1) Warning: Frame 732 Coordinates out of bounds (-1) Warning: Frame 733 Coordinates out of bounds (-1) Warning: Frame 734 Coordinates out of bounds (-1) Warning: Frame 749 Coordinates out of bounds (-1) Warning: Frame 750 Coordinates out of bounds (-1) Warning: Frame 751 Coordinates out of bounds (-1) Warning: Frame 753 Coordinates out of bounds (-1) Warning: Frame 754 Coordinates out of bounds (-1) Warning: Frame 755 Coordinates out of bounds (-1) Warning: Frame 783 Coordinates out of bounds (-1) Warning: Frame 784 Coordinates out of bounds (-1) Warning: Frame 791 Coordinates out of bounds (-1) Warning: Frame 792 Coordinates out of bounds (-1) Warning: Frame 794 Coordinates out of bounds (-1) Warning: Frame 796 Coordinates out of bounds (-1) Warning: Frame 797 Coordinates out of bounds (-1) Warning: Frame 812 Coordinates out of bounds (-1) Warning: Frame 813 Coordinates out of bounds (-1) Warning: Frame 817 Coordinates out of bounds (-1) Warning: Frame 822 Coordinates out of bounds (-1) Warning: Frame 823 Coordinates out of bounds (-1) Warning: Frame 825 Coordinates out of bounds (-1) Warning: Frame 827 Coordinates out of bounds (-1) Warning: Frame 844 Coordinates out of bounds (-1) Warning: Frame 845 Coordinates out of bounds (-1) Warning: Frame 849 Coordinates out of bounds (-1) Warning: Frame 853 Coordinates out of bounds (-1) Warning: Frame 855 Coordinates out of bounds (-1) Warning: Frame 856 Coordinates out of bounds (-1) Warning: Frame 858 Coordinates out of bounds (-1) Warning: Frame 859 Coordinates out of bounds (-1) Warning: Frame 864 Coordinates out of bounds (-1) Warning: Frame 871 Coordinates out of bounds (-1) Warning: Frame 876 Coordinates out of bounds (-1) Warning: Frame 884 Coordinates out of bounds (-1) Warning: Frame 889 Coordinates out of bounds (-1) Warning: Frame 896 Coordinates out of bounds (-1) Warning: Frame 909 Coordinates out of bounds (-1) Warning: Frame 911 Coordinates out of bounds (-1) Warning: Frame 912 Coordinates out of bounds (-1) Warning: Frame 913 Coordinates out of bounds (-1) Warning: Frame 914 Coordinates out of bounds (-1) Warning: Frame 915 Coordinates out of bounds (-1) Warning: Frame 935 Coordinates out of bounds (-1) Warning: Frame 943 Coordinates out of bounds (-1) Warning: Frame 945 Coordinates out of bounds (-1) Warning: Frame 953 Coordinates out of bounds (-1) Warning: Frame 954 Coordinates out of bounds (-1) Warning: Frame 960 Coordinates out of bounds (-1) Warning: Frame 964 Coordinates out of bounds (-1) Warning: Frame 965 Coordinates out of bounds (-1) Warning: Frame 966 Coordinates out of bounds (-1) Warning: Frame 967 Coordinates out of bounds (-1) Warning: Frame 974 Coordinates out of bounds (-1) Warning: Frame 975 Coordinates out of bounds (-1) Warning: Frame 977 Coordinates out of bounds (-1) Warning: Frame 978 Coordinates out of bounds (-1) Warning: Frame 979 Coordinates out of bounds (-1) Warning: Frame 980 Coordinates out of bounds (-1) Warning: Frame 989 Coordinates out of bounds (-1) Warning: Frame 993 Coordinates out of bounds (-1) Warning: Frame 1000 Coordinates out of bounds (-1) Warning: Frame 1010 Coordinates out of bounds (-1) Warning: Frame 1025 Coordinates out of bounds (-1) Warning: Frame 1026 Coordinates out of bounds (-1) Warning: Frame 1027 Coordinates out of bounds (-1) Warning: Frame 1029 Coordinates out of bounds (-1) Warning: Frame 1030 Coordinates out of bounds (-1) Warning: Frame 1031 Coordinates out of bounds (-1) Warning: Frame 1032 Coordinates out of bounds (-1) Warning: 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bounds (-1) Warning: Frame 1109 Coordinates out of bounds (-1) Warning: Frame 1113 Coordinates out of bounds (-1) Warning: Frame 1115 Coordinates out of bounds (-1) Warning: Frame 1118 Coordinates out of bounds (-1) Warning: Frame 1124 Coordinates out of bounds (-1) Warning: Frame 1125 Coordinates out of bounds (-1) Warning: Frame 1127 Coordinates out of bounds (-1) Warning: Frame 1128 Coordinates out of bounds (-1) Warning: Frame 1137 Coordinates out of bounds (-1) Warning: Frame 1138 Coordinates out of bounds (-1) Warning: Frame 1139 Coordinates out of bounds (-1) Warning: Frame 1141 Coordinates out of bounds (-1) Warning: Frame 1142 Coordinates out of bounds (-1) Warning: Frame 1143 Coordinates out of bounds (-1) Warning: Frame 1155 Coordinates out of bounds (-1) Warning: Frame 1178 Coordinates out of bounds (-1) Warning: Frame 1179 Coordinates out of bounds (-1) Warning: Frame 1184 Coordinates out of bounds (-1) Warning: Frame 1191 Coordinates out of bounds (-1) Warning: Frame 1193 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Warning: Frame 2431 Coordinates out of bounds (-1) Warning: Frame 2438 Coordinates out of bounds (-1) Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 1947 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: 2443 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 2443 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: 2443 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 2443 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: 2443 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 2443 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: 2443 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 2443 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: 2443 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 2443 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: 2443 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 2443 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: 2443 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 2443 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: 2443 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 2443 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: 2443 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 2443 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: 2443 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 2443 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: 2443 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 2443 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: 2443 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 2443 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: 2443 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 2443 TIME: Analyses took 0.0014 seconds. DATASETS (36 total): rms_2_aform "rms_2_aform" (double, rms), size is 2443 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 2443 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 2443 COM "COM" (double, distance), size is 2443 g1 "g1" (double, torsion(gamma)), size is 2443 d1 "d1" (double, torsion(delta)), size is 2443 e1 "e1" (double, torsion(epsilon)), size is 2443 z1 "z1" (double, torsion(zeta)), size is 2443 c1 "c1" (double, torsion(chin)), size is 2443 a2 "a2" (double, torsion(alpha)), size is 2443 b2 "b2" (double, torsion(beta)), size is 2443 g2 "g2" (double, torsion(gamma)), size is 2443 d2 "d2" (double, torsion(delta)), size is 2443 c2 "c2" (double, torsion(chin)), size is 2443 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 ( 0.06%) TIME: Trajectory Process : 0.0072 s ( 14.78%) TIME: Action Post : 0.0000 s ( 0.00%) TIME: Analysis : 0.0014 s ( 2.87%) TIME: Data File Write : 0.0403 s ( 82.23%) TIME: Other : 0.0000 s ( 0.00%) TIME: Run Total 0.0491 s ---------- RUN END --------------------------------------------------- TIME: Total execution time: 0.0899 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.