CPPTRAJ: Trajectory Analysis. V16.00b ___ ___ ___ ___ | \/ | \/ | \/ | _|_/\_|_/\_|_/\_|_ | Date/time: 06/01/16 18:19:34 | Available memory: 1.243 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,N2,H21,H22,N7,C8,H8,N9,O6 :1@N1,C6,H6,C5,H5,C4,N4,H41,H42,N3,C2,O2] DISTANCE: :2@N1,C2,H2,N3,C4,C5,C6,N2,H21,H22,N7,C8,H8,N9,O6 to :1@N1,C6,H6,C5,H5,C4,N4,H41,H42,N3,C2,O2, center of mass. [dihedral g1 :1@O5' :1@C5' :1@C4' :1@C3' type gamma] DIHEDRAL: [:1@O5']-[:1@C5']-[:1@C4']-[:1@C3'] Output range is -180 to 180 degrees. [dihedral d1 :1@C5' :1@C4' :1@C3' :1@O3' type delta] DIHEDRAL: [:1@C5']-[:1@C4']-[:1@C3']-[:1@O3'] Output range is -180 to 180 degrees. [dihedral e1 :1@C4' :1@C3' :1@O3' :2@P type epsilon] DIHEDRAL: [:1@C4']-[:1@C3']-[:1@O3']-[:2@P] Output range is -180 to 180 degrees. [dihedral z1 :1@C3' :1@O3' :2@P :2@O5' type zeta] DIHEDRAL: [:1@C3']-[:1@O3']-[:2@P]-[:2@O5'] Output range is -180 to 180 degrees. [dihedral c1 :1@O4' :1@C1' :1@N1 :1@C2 type chi] DIHEDRAL: [:1@O4']-[:1@C1']-[:1@N1]-[:1@C2] Output range is -180 to 180 degrees. [dihedral a2 :1@O3' :2@P :2@O5' :2@C5' type alpha] DIHEDRAL: [:1@O3']-[:2@P]-[:2@O5']-[:2@C5'] Output range is -180 to 180 degrees. [dihedral b2 :2@P :2@O5' :2@C5' :2@C4' type beta] DIHEDRAL: [:2@P]-[:2@O5']-[:2@C5']-[:2@C4'] Output range is -180 to 180 degrees. [dihedral g2 :2@O5' :2@C5' :2@C4' :2@C3' type gamma] DIHEDRAL: [:2@O5']-[:2@C5']-[:2@C4']-[:2@C3'] Output range is -180 to 180 degrees. [dihedral d2 :2@C5' :2@C4' :2@C3' :2@O3' type delta] DIHEDRAL: [:2@C5']-[:2@C4']-[:2@C3']-[:2@O3'] Output range is -180 to 180 degrees. [dihedral c2 :2@O4' :2@C1' :2@N9 :2@C4 type chi] DIHEDRAL: [:2@O4']-[:2@C1']-[:2@N9]-[:2@C4] Output range is -180 to 180 degrees. [run] ---------- RUN BEGIN ------------------------------------------------- PARAMETER FILES (1 total): 0: noWAt.topo.hmr, 64 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 1888 of 1888) Coordinate processing will occur on 1888 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*](40) Reference mask: [:1,2&!@H*](40) 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,N2,H21,H22,N7,C8,H8,N9,O6 :1@N1,C6,H6,C5,H5,C4,N4,H41,H42,N3,C2,O2] :2@N1,C2,H2,N3,C4,C5,C6,N2,H21,H22,N7,C8,H8,N9,O6 (14 atoms) to :1@N1,C6,H6,C5,H5,C4,N4,H41,H42,N3,C2,O2 (12 atoms), imaged. 4: [dihedral g1 :1@O5' :1@C5' :1@C4' :1@C3' type gamma] [:1@O5'](1) [:1@C5'](1) [:1@C4'](1) [:1@C3'](1) 5: [dihedral d1 :1@C5' :1@C4' :1@C3' :1@O3' type delta] [:1@C5'](1) [:1@C4'](1) [:1@C3'](1) [:1@O3'](1) 6: [dihedral e1 :1@C4' :1@C3' :1@O3' :2@P type epsilon] [:1@C4'](1) [:1@C3'](1) [:1@O3'](1) [:2@P](1) 7: [dihedral z1 :1@C3' :1@O3' :2@P :2@O5' type zeta] [:1@C3'](1) [:1@O3'](1) [:2@P](1) [:2@O5'](1) 8: [dihedral c1 :1@O4' :1@C1' :1@N1 :1@C2 type chi] [:1@O4'](1) [:1@C1'](1) [:1@N1](1) [:1@C2](1) 9: [dihedral a2 :1@O3' :2@P :2@O5' :2@C5' type alpha] [:1@O3'](1) [:2@P](1) [:2@O5'](1) [:2@C5'](1) 10: [dihedral b2 :2@P :2@O5' :2@C5' :2@C4' type beta] [:2@P](1) [:2@O5'](1) [:2@C5'](1) [:2@C4'](1) 11: [dihedral g2 :2@O5' :2@C5' :2@C4' :2@C3' type gamma] [:2@O5'](1) [:2@C5'](1) [:2@C4'](1) [:2@C3'](1) 12: [dihedral d2 :2@C5' :2@C4' :2@C3' :2@O3' type delta] [:2@C5'](1) [:2@C4'](1) [:2@C3'](1) [:2@O3'](1) 13: [dihedral c2 :2@O4' :2@C1' :2@N9 :2@C4 type chi] [:2@O4'](1) [:2@C1'](1) [:2@N9](1) [:2@C4](1) ----- ctraj.c4 (1-1888, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 1888 frames and processed 1888 frames. TIME: Avg. throughput= 100436.2166 frames / second. ACTION OUTPUT: DATASETS (14 total): rms_2_aform "rms_2_aform" (double, rms), size is 1888 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 1888 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 1888 COM "COM" (double, distance), size is 1888 g1 "g1" (double, torsion(gamma)), size is 1888 d1 "d1" (double, torsion(delta)), size is 1888 e1 "e1" (double, torsion(epsilon)), size is 1888 z1 "z1" (double, torsion(zeta)), size is 1888 c1 "c1" (double, torsion(chin)), size is 1888 a2 "a2" (double, torsion(alpha)), size is 1888 b2 "b2" (double, torsion(beta)), size is 1888 g2 "g2" (double, torsion(gamma)), size is 1888 d2 "d2" (double, torsion(delta)), size is 1888 c2 "c2" (double, torsion(chin)), size is 1888 RUN TIMING: TIME: Init : 0.0001 s ( 0.26%) TIME: Trajectory Process : 0.0188 s ( 99.40%) TIME: Action Post : 0.0000 s ( 0.02%) TIME: Analysis : 0.0000 s ( 0.00%) TIME: Data File Write : 0.0000 s ( 0.17%) TIME: Other : 0.0000 s ( 0.00%) TIME: Run Total 0.0189 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, 64 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 1888 of 1888) Coordinate processing will occur on 1888 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 (1-1888, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 1888 frames and processed 1888 frames. TIME: Avg. throughput= 341967.0350 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: 1888 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 1888 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: 1888 data points in each dimension. Hist: Allocating histogram, total bins = 100 Warning: Frame 12 Coordinates out of bounds (-1) Warning: Frame 20 Coordinates out of bounds (-1) Warning: Frame 21 Coordinates out of bounds (-1) Warning: Frame 31 Coordinates out of bounds (-1) Warning: Frame 32 Coordinates out of bounds (-1) Warning: Frame 42 Coordinates out of bounds (-1) Warning: Frame 43 Coordinates out of bounds (-1) Warning: Frame 58 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 75 Coordinates out of bounds (-1) Warning: Frame 81 Coordinates out of bounds (-1) Warning: Frame 83 Coordinates out of bounds (-1) Warning: Frame 96 Coordinates out of bounds (-1) Warning: Frame 105 Coordinates out of bounds (-1) Warning: Frame 107 Coordinates out of bounds (-1) Warning: Frame 108 Coordinates out of bounds (-1) Warning: Frame 125 Coordinates out of bounds (-1) Warning: Frame 133 Coordinates out of bounds (-1) Warning: Frame 134 Coordinates out of bounds (-1) Warning: Frame 135 Coordinates out of bounds (-1) Warning: Frame 138 Coordinates out of bounds (-1) Warning: Frame 155 Coordinates out of bounds (-1) Warning: Frame 162 Coordinates out of bounds (-1) Warning: Frame 181 Coordinates out of bounds (-1) Warning: Frame 182 Coordinates out of bounds (-1) Warning: Frame 187 Coordinates out of bounds (-1) Warning: Frame 191 Coordinates out of bounds (-1) Warning: Frame 195 Coordinates out of bounds (-1) Warning: Frame 198 Coordinates out of bounds (-1) Warning: Frame 216 Coordinates out of bounds (-1) Warning: Frame 217 Coordinates out of bounds (-1) Warning: Frame 225 Coordinates out of bounds (-1) Warning: Frame 226 Coordinates out of bounds (-1) Warning: Frame 227 Coordinates out of bounds (-1) Warning: Frame 228 Coordinates out of bounds (-1) Warning: Frame 229 Coordinates out of bounds (-1) Warning: Frame 230 Coordinates out of bounds (-1) Warning: Frame 234 Coordinates out of bounds (-1) Warning: Frame 235 Coordinates out of bounds (-1) Warning: Frame 240 Coordinates out of bounds (-1) Warning: Frame 243 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 262 Coordinates out of bounds (-1) Warning: Frame 263 Coordinates out of bounds (-1) Warning: Frame 264 Coordinates out of bounds (-1) Warning: Frame 265 Coordinates out of bounds (-1) Warning: Frame 270 Coordinates out of bounds (-1) Warning: Frame 274 Coordinates out of bounds (-1) Warning: Frame 283 Coordinates out of bounds (-1) Warning: Frame 292 Coordinates out of bounds (-1) Warning: Frame 293 Coordinates out of bounds (-1) Warning: Frame 296 Coordinates out of bounds (-1) Warning: Frame 297 Coordinates out of bounds (-1) Warning: Frame 314 Coordinates out of bounds (-1) Warning: Frame 315 Coordinates out of bounds (-1) Warning: Frame 318 Coordinates out of bounds (-1) Warning: Frame 321 Coordinates out of bounds (-1) Warning: Frame 322 Coordinates out of bounds (-1) Warning: Frame 326 Coordinates out of bounds (-1) Warning: Frame 329 Coordinates out of bounds (-1) Warning: Frame 330 Coordinates out of bounds (-1) Warning: Frame 331 Coordinates out of bounds (-1) Warning: Frame 332 Coordinates out of bounds (-1) Warning: Frame 334 Coordinates out of bounds (-1) Warning: Frame 335 Coordinates out of bounds (-1) Warning: Frame 336 Coordinates out of bounds (-1) Warning: Frame 337 Coordinates out of bounds (-1) Warning: Frame 339 Coordinates out of bounds (-1) Warning: Frame 340 Coordinates out of bounds (-1) Warning: Frame 341 Coordinates out of bounds (-1) Warning: Frame 342 Coordinates out of bounds (-1) Warning: Frame 343 Coordinates out of bounds (-1) Warning: Frame 344 Coordinates out of bounds (-1) Warning: Frame 368 Coordinates out of bounds (-1) Warning: Frame 369 Coordinates out of bounds (-1) Warning: Frame 370 Coordinates out of bounds (-1) Warning: Frame 371 Coordinates out of bounds (-1) Warning: Frame 384 Coordinates out of bounds (-1) Warning: Frame 400 Coordinates out of bounds (-1) Warning: Frame 401 Coordinates out of bounds (-1) Warning: Frame 405 Coordinates out of bounds (-1) Warning: Frame 432 Coordinates out of bounds (-1) Warning: Frame 433 Coordinates out of bounds (-1) Warning: Frame 434 Coordinates out of bounds (-1) Warning: Frame 435 Coordinates out of bounds (-1) Warning: Frame 436 Coordinates out of bounds (-1) Warning: Frame 439 Coordinates out of bounds (-1) Warning: Frame 440 Coordinates out of bounds (-1) Warning: Frame 441 Coordinates out of bounds (-1) Warning: Frame 446 Coordinates out of bounds (-1) Warning: Frame 447 Coordinates out of bounds (-1) Warning: Frame 448 Coordinates out of bounds (-1) Warning: Frame 449 Coordinates out of bounds (-1) Warning: Frame 450 Coordinates out of bounds (-1) Warning: Frame 451 Coordinates out of bounds (-1) Warning: Frame 452 Coordinates out of bounds (-1) Warning: Frame 453 Coordinates out of bounds (-1) Warning: Frame 454 Coordinates out of bounds (-1) Warning: Frame 455 Coordinates out of bounds (-1) Warning: Frame 456 Coordinates out of bounds (-1) Warning: Frame 465 Coordinates out of bounds (-1) Warning: Frame 466 Coordinates out of bounds (-1) Warning: Frame 469 Coordinates out of bounds (-1) Warning: Frame 471 Coordinates out of bounds (-1) Warning: Frame 475 Coordinates out of bounds (-1) Warning: Frame 476 Coordinates out of bounds (-1) Warning: Frame 477 Coordinates out of bounds (-1) Warning: Frame 478 Coordinates out of bounds (-1) Warning: Frame 479 Coordinates out of bounds (-1) Warning: Frame 481 Coordinates out of bounds (-1) Warning: Frame 485 Coordinates out of bounds (-1) Warning: Frame 490 Coordinates out of bounds (-1) Warning: Frame 493 Coordinates out of bounds (-1) Warning: Frame 510 Coordinates out of bounds (-1) Warning: Frame 511 Coordinates out of bounds (-1) Warning: Frame 517 Coordinates out of bounds (-1) Warning: Frame 521 Coordinates out of bounds (-1) Warning: Frame 537 Coordinates out of bounds (-1) Warning: Frame 538 Coordinates out of bounds (-1) Warning: Frame 539 Coordinates out of bounds (-1) Warning: Frame 541 Coordinates out of bounds (-1) Warning: Frame 553 Coordinates out of bounds (-1) Warning: Frame 583 Coordinates out of bounds (-1) Warning: Frame 588 Coordinates out of bounds (-1) Warning: Frame 589 Coordinates out of bounds (-1) Warning: Frame 592 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 602 Coordinates out of bounds (-1) Warning: Frame 603 Coordinates out of bounds (-1) Warning: Frame 605 Coordinates out of bounds (-1) Warning: Frame 607 Coordinates out of bounds (-1) Warning: Frame 608 Coordinates out of bounds (-1) Warning: Frame 612 Coordinates out of bounds (-1) Warning: Frame 613 Coordinates out of bounds (-1) Warning: Frame 635 Coordinates out of bounds (-1) Warning: Frame 647 Coordinates out of bounds (-1) Warning: Frame 648 Coordinates out of bounds (-1) Warning: Frame 651 Coordinates out of bounds (-1) Warning: Frame 654 Coordinates out of bounds (-1) Warning: Frame 655 Coordinates out of bounds (-1) Warning: Frame 657 Coordinates out of bounds (-1) Warning: Frame 658 Coordinates out of bounds (-1) Warning: Frame 659 Coordinates out of bounds (-1) Warning: Frame 667 Coordinates out of bounds (-1) Warning: Frame 672 Coordinates out of bounds (-1) Warning: Frame 673 Coordinates out of bounds (-1) Warning: Frame 683 Coordinates out of bounds (-1) Warning: Frame 691 Coordinates out of bounds (-1) Warning: Frame 692 Coordinates out of bounds (-1) Warning: Frame 693 Coordinates out of bounds (-1) Warning: Frame 698 Coordinates out of bounds (-1) Warning: Frame 699 Coordinates out of bounds (-1) Warning: Frame 700 Coordinates out of bounds (-1) Warning: Frame 701 Coordinates out of bounds (-1) Warning: Frame 706 Coordinates out of bounds (-1) Warning: Frame 707 Coordinates out of bounds (-1) Warning: Frame 708 Coordinates out of bounds (-1) Warning: Frame 709 Coordinates out of bounds (-1) Warning: Frame 712 Coordinates out of bounds (-1) Warning: Frame 714 Coordinates out of bounds (-1) Warning: Frame 716 Coordinates out of bounds (-1) Warning: Frame 717 Coordinates out of bounds (-1) Warning: Frame 718 Coordinates out of bounds (-1) Warning: Frame 722 Coordinates out of bounds (-1) Warning: Frame 726 Coordinates out of bounds (-1) Warning: Frame 727 Coordinates out of bounds (-1) Warning: Frame 730 Coordinates out of bounds (-1) Warning: Frame 732 Coordinates out of bounds (-1) Warning: Frame 745 Coordinates out of bounds (-1) Warning: Frame 746 Coordinates out of bounds (-1) Warning: Frame 747 Coordinates out of bounds (-1) Warning: Frame 752 Coordinates out of bounds (-1) Warning: Frame 755 Coordinates out of bounds (-1) Warning: Frame 756 Coordinates out of bounds (-1) Warning: Frame 757 Coordinates out of bounds (-1) Warning: Frame 765 Coordinates out of bounds (-1) Warning: Frame 769 Coordinates out of bounds (-1) Warning: Frame 774 Coordinates out of bounds (-1) Warning: Frame 775 Coordinates out of bounds (-1) Warning: Frame 785 Coordinates out of bounds (-1) Warning: Frame 794 Coordinates out of bounds (-1) Warning: Frame 802 Coordinates out of bounds (-1) Warning: Frame 803 Coordinates out of bounds (-1) Warning: Frame 804 Coordinates out of bounds (-1) Warning: Frame 805 Coordinates out of bounds (-1) Warning: Frame 808 Coordinates out of bounds (-1) Warning: Frame 818 Coordinates out of bounds (-1) Warning: Frame 822 Coordinates out of bounds (-1) Warning: Frame 823 Coordinates out of bounds (-1) Warning: Frame 824 Coordinates out of bounds (-1) Warning: Frame 825 Coordinates out of bounds (-1) Warning: Frame 826 Coordinates out of bounds (-1) Warning: Frame 827 Coordinates out of bounds (-1) Warning: Frame 839 Coordinates out of bounds (-1) Warning: Frame 840 Coordinates out of bounds (-1) Warning: Frame 843 Coordinates out of bounds (-1) Warning: Frame 844 Coordinates out of bounds (-1) Warning: Frame 848 Coordinates out of bounds (-1) Warning: Frame 849 Coordinates out of bounds (-1) Warning: Frame 850 Coordinates out of bounds (-1) Warning: Frame 854 Coordinates out of bounds (-1) Warning: Frame 859 Coordinates out of bounds (-1) Warning: Frame 860 Coordinates out of bounds (-1) Warning: Frame 871 Coordinates out of bounds (-1) Warning: Frame 873 Coordinates out of bounds (-1) Warning: Frame 874 Coordinates out of bounds (-1) Warning: Frame 877 Coordinates out of bounds (-1) Warning: Frame 878 Coordinates out of bounds (-1) Warning: Frame 882 Coordinates out of bounds (-1) Warning: Frame 883 Coordinates out of bounds (-1) Warning: Frame 885 Coordinates out of bounds (-1) Warning: Frame 889 Coordinates out of bounds (-1) Warning: Frame 890 Coordinates out of bounds (-1) Warning: Frame 891 Coordinates out of bounds (-1) Warning: Frame 892 Coordinates out of bounds (-1) Warning: Frame 893 Coordinates out of bounds (-1) Warning: Frame 894 Coordinates out of bounds (-1) Warning: Frame 901 Coordinates out of bounds (-1) Warning: Frame 902 Coordinates out of bounds (-1) Warning: Frame 905 Coordinates out of bounds (-1) Warning: Frame 906 Coordinates out of bounds (-1) Warning: Frame 907 Coordinates out of bounds (-1) Warning: Frame 908 Coordinates out of bounds (-1) Warning: Frame 909 Coordinates out of bounds (-1) Warning: Frame 910 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 918 Coordinates out of bounds (-1) Warning: Frame 919 Coordinates out of bounds (-1) Warning: Frame 933 Coordinates out of bounds (-1) Warning: Frame 934 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Coordinates out of bounds (-1) Warning: Frame 1873 Coordinates out of bounds (-1) Warning: Frame 1874 Coordinates out of bounds (-1) Warning: Frame 1875 Coordinates out of bounds (-1) Warning: Frame 1878 Coordinates out of bounds (-1) Warning: Frame 1879 Coordinates out of bounds (-1) Warning: Frame 1883 Coordinates out of bounds (-1) Warning: Frame 1884 Coordinates out of bounds (-1) Warning: Frame 1885 Coordinates out of bounds (-1) Warning: Frame 1886 Coordinates out of bounds (-1) Warning: Frame 1887 Coordinates out of bounds (-1) Warning: Frame 1888 Coordinates out of bounds (-1) Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 1382 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: 1888 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 1888 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: 1888 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 1888 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: 1888 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 1888 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: 1888 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 1888 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: 1888 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 1888 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: 1888 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 1888 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: 1888 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 1888 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: 1888 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 1888 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: 1888 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 1888 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: 1888 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 1888 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: 1888 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 1888 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: 1888 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 1888 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: 1888 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 1888 TIME: Analyses took 0.0012 seconds. DATASETS (36 total): rms_2_aform "rms_2_aform" (double, rms), size is 1888 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 1888 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 1888 COM "COM" (double, distance), size is 1888 g1 "g1" (double, torsion(gamma)), size is 1888 d1 "d1" (double, torsion(delta)), size is 1888 e1 "e1" (double, torsion(epsilon)), size is 1888 z1 "z1" (double, torsion(zeta)), size is 1888 c1 "c1" (double, torsion(chin)), size is 1888 a2 "a2" (double, torsion(alpha)), size is 1888 b2 "b2" (double, torsion(beta)), size is 1888 g2 "g2" (double, torsion(gamma)), size is 1888 d2 "d2" (double, torsion(delta)), size is 1888 c2 "c2" (double, torsion(chin)), size is 1888 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 : 0.0055 s ( 14.20%) TIME: Action Post : 0.0000 s ( 0.00%) TIME: Analysis : 0.0012 s ( 3.11%) TIME: Data File Write : 0.0321 s ( 82.56%) TIME: Other : 0.0000 s ( 0.00%) TIME: Run Total 0.0389 s ---------- RUN END --------------------------------------------------- TIME: Total execution time: 0.0716 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.