CPPTRAJ: Trajectory Analysis. V16.00b ___ ___ ___ ___ | \/ | \/ | \/ | _|_/\_|_/\_|_/\_|_ | Date/time: 05/26/16 12:24:05 | Available memory: 7.001 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.c3] Reading '../ctraj.c3' 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.c3' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 7011 of 7011) Coordinate processing will occur on 7011 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.c3 (1-7011, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 7011 frames and processed 7011 frames. TIME: Avg. throughput= 103963.6995 frames / second. ACTION OUTPUT: DATASETS (14 total): rms_2_aform "rms_2_aform" (double, rms), size is 7011 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 7011 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 7011 COM "COM" (double, distance), size is 7011 g1 "g1" (double, torsion(gamma)), size is 7011 d1 "d1" (double, torsion(delta)), size is 7011 e1 "e1" (double, torsion(epsilon)), size is 7011 z1 "z1" (double, torsion(zeta)), size is 7011 c1 "c1" (double, torsion(chin)), size is 7011 a2 "a2" (double, torsion(alpha)), size is 7011 b2 "b2" (double, torsion(beta)), size is 7011 g2 "g2" (double, torsion(gamma)), size is 7011 d2 "d2" (double, torsion(delta)), size is 7011 c2 "c2" (double, torsion(chin)), size is 7011 RUN TIMING: TIME: Init : 0.0000 s ( 0.07%) TIME: Trajectory Process : 0.0674 s ( 99.81%) TIME: Action Post : 0.0000 s ( 0.01%) TIME: Analysis : 0.0000 s ( 0.00%) TIME: Data File Write : 0.0000 s ( 0.06%) TIME: Other : 0.0000 s ( 0.00%) TIME: Run Total 0.0676 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.c3' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 7011 of 7011) Coordinate processing will occur on 7011 frames. REFERENCE FRAMES (1 total): 0: [a-form]:1 Active reference frame for distance-based masks is '[a-form]:1' BEGIN TRAJECTORY PROCESSING: ----- ctraj.c3 (1-7011, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 7011 frames and processed 7011 frames. TIME: Avg. throughput= 411347.1016 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: 7011 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 7011 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: 7011 data points in each dimension. Hist: Allocating histogram, total bins = 100 Warning: Frame 6 Coordinates out of bounds (-1) Warning: Frame 7 Coordinates out of bounds (-1) Warning: Frame 12 Coordinates out of bounds (-1) Warning: Frame 34 Coordinates out of bounds (-1) Warning: Frame 68 Coordinates out of bounds (-1) Warning: Frame 70 Coordinates out of bounds (-1) Warning: Frame 72 Coordinates out of bounds (-1) Warning: Frame 178 Coordinates out of bounds (-1) Warning: Frame 179 Coordinates out of bounds (-1) Warning: Frame 182 Coordinates out of bounds (-1) Warning: Frame 193 Coordinates out of bounds (-1) Warning: Frame 200 Coordinates out of bounds (-1) Warning: Frame 217 Coordinates out of bounds (-1) Warning: Frame 235 Coordinates out of bounds (-1) Warning: Frame 237 Coordinates out of bounds (-1) Warning: Frame 282 Coordinates out of bounds (-1) Warning: Frame 285 Coordinates out of bounds (-1) Warning: Frame 286 Coordinates out of bounds (-1) Warning: Frame 328 Coordinates out of bounds (-1) Warning: Frame 334 Coordinates out of bounds (-1) Warning: Frame 335 Coordinates out of bounds (-1) Warning: Frame 337 Coordinates out of bounds (-1) Warning: Frame 342 Coordinates out of bounds (-1) Warning: Frame 343 Coordinates out of bounds (-1) Warning: Frame 396 Coordinates out of bounds (-1) Warning: Frame 457 Coordinates out of bounds (-1) Warning: Frame 470 Coordinates out of bounds (-1) Warning: Frame 474 Coordinates out of bounds (-1) Warning: Frame 475 Coordinates out of bounds (-1) Warning: Frame 485 Coordinates out of bounds (-1) Warning: Frame 548 Coordinates out of bounds (-1) Warning: Frame 553 Coordinates out of bounds (-1) Warning: Frame 684 Coordinates out of bounds (-1) Warning: Frame 685 Coordinates out of bounds (-1) Warning: Frame 686 Coordinates out of bounds (-1) Warning: Frame 724 Coordinates out of bounds (-1) Warning: Frame 725 Coordinates out of bounds (-1) Warning: Frame 741 Coordinates out of bounds (-1) Warning: Frame 742 Coordinates out of bounds (-1) Warning: Frame 746 Coordinates out of bounds (-1) Warning: Frame 769 Coordinates out of bounds (-1) Warning: Frame 770 Coordinates out of bounds (-1) Warning: Frame 771 Coordinates out of bounds (-1) Warning: Frame 776 Coordinates out of bounds (-1) Warning: Frame 779 Coordinates out of bounds (-1) Warning: Frame 780 Coordinates out of bounds (-1) Warning: Frame 781 Coordinates out of bounds (-1) Warning: Frame 796 Coordinates out of bounds (-1) Warning: Frame 797 Coordinates out of bounds (-1) Warning: Frame 798 Coordinates out of bounds (-1) Warning: Frame 821 Coordinates out of bounds (-1) Warning: Frame 822 Coordinates out of bounds (-1) Warning: Frame 824 Coordinates out of bounds (-1) Warning: Frame 833 Coordinates out of bounds (-1) Warning: Frame 838 Coordinates out of bounds (-1) Warning: Frame 839 Coordinates out of bounds (-1) Warning: Frame 876 Coordinates out of bounds (-1) Warning: Frame 877 Coordinates out of bounds (-1) Warning: Frame 889 Coordinates out of bounds (-1) Warning: Frame 901 Coordinates out of bounds (-1) Warning: Frame 954 Coordinates out of bounds (-1) Warning: Frame 997 Coordinates out of bounds (-1) Warning: Frame 1029 Coordinates out of bounds (-1) Warning: Frame 1059 Coordinates out of bounds (-1) Warning: Frame 1060 Coordinates out of bounds (-1) Warning: Frame 1099 Coordinates out of bounds (-1) Warning: Frame 1128 Coordinates out of bounds (-1) Warning: Frame 1129 Coordinates out of bounds (-1) Warning: Frame 1204 Coordinates out of bounds (-1) Warning: Frame 1205 Coordinates out of bounds (-1) Warning: Frame 1206 Coordinates out of bounds (-1) Warning: Frame 1207 Coordinates out of bounds (-1) Warning: Frame 1235 Coordinates out of bounds (-1) Warning: Frame 1253 Coordinates out of bounds (-1) Warning: Frame 1255 Coordinates out of bounds (-1) Warning: Frame 1257 Coordinates out of bounds (-1) Warning: Frame 1284 Coordinates out of bounds (-1) Warning: Frame 1355 Coordinates out of bounds (-1) Warning: Frame 1398 Coordinates out of bounds (-1) Warning: Frame 1399 Coordinates out of bounds (-1) Warning: Frame 1400 Coordinates out of bounds (-1) Warning: Frame 1401 Coordinates out of bounds (-1) Warning: Frame 1402 Coordinates out of bounds (-1) Warning: Frame 1403 Coordinates out of bounds (-1) Warning: Frame 1406 Coordinates out of bounds (-1) Warning: Frame 1410 Coordinates out of bounds (-1) Warning: Frame 1426 Coordinates out of bounds (-1) Warning: Frame 1429 Coordinates out of bounds (-1) Warning: Frame 1430 Coordinates out of bounds (-1) Warning: Frame 1457 Coordinates out of bounds (-1) Warning: Frame 1481 Coordinates out of bounds (-1) Warning: Frame 1501 Coordinates out of bounds (-1) Warning: Frame 1507 Coordinates out of bounds (-1) Warning: Frame 1590 Coordinates out of bounds (-1) Warning: Frame 1593 Coordinates out of bounds (-1) Warning: Frame 1642 Coordinates out of bounds (-1) Warning: Frame 1674 Coordinates out of bounds (-1) Warning: Frame 1675 Coordinates out of bounds (-1) Warning: Frame 1677 Coordinates out of bounds (-1) Warning: Frame 1678 Coordinates out of bounds (-1) Warning: Frame 1679 Coordinates out of bounds (-1) Warning: Frame 1680 Coordinates out of bounds (-1) Warning: Frame 1681 Coordinates out of bounds (-1) Warning: Frame 1698 Coordinates out of bounds (-1) Warning: Frame 1699 Coordinates out of bounds (-1) Warning: Frame 1700 Coordinates out of bounds (-1) Warning: Frame 1701 Coordinates out of bounds (-1) Warning: Frame 1735 Coordinates out of bounds (-1) Warning: Frame 1762 Coordinates out of bounds (-1) Warning: Frame 1766 Coordinates out of bounds (-1) Warning: Frame 1767 Coordinates out of bounds (-1) Warning: Frame 1768 Coordinates out of bounds (-1) Warning: Frame 1812 Coordinates out of bounds (-1) Warning: Frame 1895 Coordinates out of bounds (-1) Warning: Frame 1900 Coordinates out of bounds (-1) Warning: Frame 1913 Coordinates out of bounds (-1) Warning: Frame 1948 Coordinates out of bounds (-1) Warning: Frame 1976 Coordinates out of bounds (-1) Warning: Frame 1977 Coordinates out of bounds (-1) Warning: Frame 2078 Coordinates out of bounds (-1) Warning: Frame 2083 Coordinates out of bounds (-1) Warning: Frame 2108 Coordinates out of bounds (-1) Warning: Frame 2116 Coordinates out of bounds (-1) Warning: Frame 2122 Coordinates out of bounds (-1) Warning: Frame 2186 Coordinates out of bounds (-1) Warning: Frame 2270 Coordinates out of bounds (-1) Warning: Frame 2271 Coordinates out of bounds (-1) Warning: Frame 2306 Coordinates out of bounds (-1) Warning: Frame 2321 Coordinates out of bounds (-1) Warning: Frame 2368 Coordinates out of bounds (-1) Warning: Frame 2369 Coordinates out of bounds (-1) Warning: Frame 2377 Coordinates out of bounds (-1) Warning: Frame 2378 Coordinates out of bounds (-1) Warning: Frame 2387 Coordinates out of bounds (-1) Warning: Frame 2393 Coordinates out of bounds (-1) Warning: Frame 2455 Coordinates out of bounds (-1) Warning: Frame 2456 Coordinates out of bounds (-1) Warning: Frame 2464 Coordinates out of bounds (-1) Warning: Frame 2473 Coordinates out of bounds (-1) Warning: Frame 2476 Coordinates out of bounds (-1) Warning: Frame 2479 Coordinates out of bounds (-1) Warning: Frame 2480 Coordinates out of bounds (-1) Warning: Frame 2487 Coordinates out of bounds (-1) Warning: Frame 2495 Coordinates out of bounds (-1) Warning: Frame 2533 Coordinates out of bounds (-1) Warning: Frame 2549 Coordinates out of bounds (-1) Warning: Frame 2586 Coordinates out of bounds (-1) Warning: Frame 2636 Coordinates out of bounds (-1) Warning: Frame 2638 Coordinates out of bounds (-1) Warning: Frame 2639 Coordinates out of bounds (-1) Warning: Frame 2640 Coordinates out of bounds (-1) Warning: Frame 2641 Coordinates out of bounds (-1) Warning: Frame 2642 Coordinates out of bounds (-1) Warning: Frame 2678 Coordinates out of bounds (-1) Warning: Frame 2686 Coordinates out of bounds (-1) Warning: Frame 2688 Coordinates out of bounds (-1) Warning: Frame 2697 Coordinates out of bounds (-1) Warning: Frame 2724 Coordinates out of bounds (-1) Warning: Frame 2731 Coordinates out of bounds (-1) Warning: Frame 2732 Coordinates out of bounds (-1) Warning: Frame 2733 Coordinates out of bounds (-1) Warning: Frame 2737 Coordinates out of bounds (-1) Warning: Frame 2760 Coordinates out of bounds (-1) Warning: Frame 2761 Coordinates out of bounds (-1) Warning: Frame 2763 Coordinates out of bounds (-1) Warning: Frame 2764 Coordinates out of bounds (-1) Warning: Frame 2765 Coordinates out of bounds (-1) Warning: Frame 2766 Coordinates out of bounds (-1) Warning: Frame 2797 Coordinates out of bounds (-1) Warning: Frame 2805 Coordinates out of bounds (-1) Warning: Frame 2813 Coordinates out of bounds (-1) Warning: Frame 2840 Coordinates out of bounds (-1) Warning: Frame 2917 Coordinates out of bounds (-1) Warning: Frame 2920 Coordinates out of bounds (-1) Warning: Frame 2921 Coordinates out of bounds (-1) Warning: Frame 2922 Coordinates out of bounds (-1) Warning: Frame 2930 Coordinates out of bounds (-1) Warning: Frame 2931 Coordinates out of bounds (-1) Warning: Frame 2932 Coordinates out of bounds (-1) Warning: Frame 2955 Coordinates out of bounds (-1) Warning: Frame 2975 Coordinates out of bounds (-1) Warning: Frame 2976 Coordinates out of bounds (-1) Warning: Frame 2977 Coordinates out of bounds (-1) Warning: Frame 2978 Coordinates out of bounds (-1) Warning: Frame 2979 Coordinates out of bounds (-1) Warning: Frame 2980 Coordinates out of bounds (-1) Warning: Frame 2981 Coordinates out of bounds (-1) Warning: Frame 3013 Coordinates out of bounds (-1) Warning: Frame 3029 Coordinates out of bounds (-1) Warning: Frame 3030 Coordinates out of bounds (-1) Warning: Frame 3046 Coordinates out of bounds (-1) Warning: Frame 3105 Coordinates out of bounds (-1) Warning: Frame 3107 Coordinates out of bounds (-1) Warning: Frame 3108 Coordinates out of bounds (-1) Warning: Frame 3143 Coordinates out of bounds (-1) Warning: Frame 3149 Coordinates out of bounds (-1) Warning: Frame 3166 Coordinates out of bounds (-1) Warning: Frame 3167 Coordinates out of bounds (-1) Warning: Frame 3169 Coordinates out of bounds (-1) Warning: Frame 3189 Coordinates out of bounds (-1) Warning: Frame 3232 Coordinates out of bounds (-1) Warning: Frame 3305 Coordinates out of bounds (-1) Warning: Frame 3306 Coordinates out of bounds (-1) Warning: Frame 3378 Coordinates out of bounds (-1) Warning: Frame 3391 Coordinates out of bounds (-1) Warning: Frame 3398 Coordinates out of bounds (-1) Warning: Frame 3400 Coordinates out of bounds (-1) Warning: Frame 3402 Coordinates out of bounds (-1) Warning: Frame 3403 Coordinates out of bounds (-1) Warning: Frame 3469 Coordinates out of bounds (-1) Warning: Frame 3471 Coordinates out of bounds (-1) Warning: Frame 3515 Coordinates out of bounds (-1) Warning: Frame 3516 Coordinates out of bounds (-1) Warning: Frame 3517 Coordinates out of bounds (-1) Warning: Frame 3537 Coordinates out of bounds (-1) Warning: Frame 3554 Coordinates out of bounds (-1) Warning: Frame 3555 Coordinates out of bounds (-1) Warning: Frame 3556 Coordinates out of bounds (-1) Warning: Frame 3557 Coordinates out of bounds (-1) Warning: Frame 3560 Coordinates out of bounds (-1) Warning: Frame 3561 Coordinates out of bounds (-1) Warning: Frame 3565 Coordinates out of bounds (-1) Warning: Frame 3595 Coordinates out of bounds (-1) Warning: Frame 3634 Coordinates out of bounds (-1) Warning: Frame 3649 Coordinates out of bounds (-1) Warning: Frame 3650 Coordinates out of bounds (-1) Warning: Frame 3651 Coordinates out of bounds (-1) Warning: Frame 3737 Coordinates out of bounds (-1) Warning: Frame 3754 Coordinates out of bounds (-1) Warning: Frame 3758 Coordinates out of bounds (-1) Warning: Frame 3763 Coordinates out of bounds (-1) Warning: Frame 3764 Coordinates out of bounds (-1) Warning: Frame 3823 Coordinates out of bounds (-1) Warning: Frame 3824 Coordinates out of bounds (-1) Warning: Frame 3829 Coordinates out of bounds (-1) Warning: Frame 3830 Coordinates out of bounds (-1) Warning: Frame 3850 Coordinates out of bounds (-1) Warning: Frame 3851 Coordinates out of bounds (-1) Warning: Frame 3892 Coordinates out of bounds (-1) Warning: Frame 3946 Coordinates out of bounds (-1) Warning: Frame 3995 Coordinates out of bounds (-1) Warning: Frame 3996 Coordinates out of bounds (-1) Warning: Frame 4033 Coordinates out of bounds (-1) Warning: Frame 4060 Coordinates out of bounds (-1) Warning: Frame 4061 Coordinates out of bounds (-1) Warning: Frame 4072 Coordinates out of bounds (-1) Warning: Frame 4081 Coordinates out of bounds (-1) Warning: Frame 4092 Coordinates out of bounds (-1) Warning: Frame 4093 Coordinates out of bounds (-1) Warning: Frame 4251 Coordinates out of bounds (-1) Warning: Frame 4252 Coordinates out of bounds (-1) Warning: Frame 4253 Coordinates out of bounds (-1) Warning: Frame 4254 Coordinates out of bounds (-1) Warning: Frame 4255 Coordinates out of bounds (-1) Warning: Frame 4282 Coordinates out of bounds (-1) Warning: 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Frame 6983 Coordinates out of bounds (-1) Warning: Frame 6995 Coordinates out of bounds (-1) Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 6656 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: 7011 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 7011 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: 7011 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 7011 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: 7011 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 7011 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: 7011 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 7011 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: 7011 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 7011 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: 7011 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 7011 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: 7011 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 7011 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: 7011 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 7011 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: 7011 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 7011 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: 7011 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 7011 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: 7011 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 7011 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: 7011 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 7011 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: 7011 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 7011 TIME: Analyses took 0.0027 seconds. DATASETS (36 total): rms_2_aform "rms_2_aform" (double, rms), size is 7011 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 7011 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 7011 COM "COM" (double, distance), size is 7011 g1 "g1" (double, torsion(gamma)), size is 7011 d1 "d1" (double, torsion(delta)), size is 7011 e1 "e1" (double, torsion(epsilon)), size is 7011 z1 "z1" (double, torsion(zeta)), size is 7011 c1 "c1" (double, torsion(chin)), size is 7011 a2 "a2" (double, torsion(alpha)), size is 7011 b2 "b2" (double, torsion(beta)), size is 7011 g2 "g2" (double, torsion(gamma)), size is 7011 d2 "d2" (double, torsion(delta)), size is 7011 c2 "c2" (double, torsion(chin)), size is 7011 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 : 0.0170 s ( 38.72%) TIME: Action Post : 0.0000 s ( 0.00%) TIME: Analysis : 0.0027 s ( 6.04%) TIME: Data File Write : 0.0243 s ( 55.11%) TIME: Other : 0.0000 s ( 0.00%) TIME: Run Total 0.0440 s ---------- RUN END --------------------------------------------------- TIME: Total execution time: 0.1277 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.