CPPTRAJ: Trajectory Analysis. V16.00b ___ ___ ___ ___ | \/ | \/ | \/ | _|_/\_|_/\_|_/\_|_ | Date/time: 06/03/16 14:44:22 | Available memory: 1.618 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.c1] Reading '../ctraj.c1' as Amber NetCDF [reference ../../../A-form.pdb [a-form]] Reading '../../../A-form.pdb' as PDB Setting active reference for distance-based masks: 'A-form.pdb' [rmsd rms_2_aform :1,2&!@H= ref [a-form] mass] RMSD: (:1,2&!@H*), reference is "[a-form]:1" (:1,2&!@H*), mass-weighted. Best-fit RMSD will be calculated, coords will be rotated and translated. [distance dist_sugar_ox :1@O2' :2@O4'] DISTANCE: :1@O2' to :2@O4', center of mass. [distance dist_N3-O5p :1@N3 :1@O5'] DISTANCE: :1@N3 to :1@O5', center of mass. [distance COM :1@N1,C2,H2,N3,C4,C5,C6,N6,H61,H62,N7,C8,H8,N9 :2@N1,C2,H2,N3,C4,C5,C6,N2,H21,H22,N7,C8,H8,N9,O6] DISTANCE: :1@N1,C2,H2,N3,C4,C5,C6,N6,H61,H62,N7,C8,H8,N9 to :2@N1,C2,H2,N3,C4,C5,C6,N2,H21,H22,N7,C8,H8,N9,O6, center of mass. [dihedral g1 :1@O5' :1@C5' :1@C4' :1@C3' type gamma] DIHEDRAL: [:1@O5']-[:1@C5']-[:1@C4']-[:1@C3'] Output range is -180 to 180 degrees. [dihedral d1 :1@C5' :1@C4' :1@C3' :1@O3' type delta] DIHEDRAL: [:1@C5']-[:1@C4']-[:1@C3']-[:1@O3'] Output range is -180 to 180 degrees. [dihedral e1 :1@C4' :1@C3' :1@O3' :2@P type epsilon] DIHEDRAL: [:1@C4']-[:1@C3']-[:1@O3']-[:2@P] Output range is -180 to 180 degrees. [dihedral z1 :1@C3' :1@O3' :2@P :2@O5' type zeta] DIHEDRAL: [:1@C3']-[:1@O3']-[:2@P]-[:2@O5'] Output range is -180 to 180 degrees. [dihedral c1 :1@O4' :1@C1' :1@N9 :1@C4 type chin] DIHEDRAL: [:1@O4']-[:1@C1']-[:1@N9]-[:1@C4] Output range is -180 to 180 degrees. [dihedral a2 :1@O3' :2@P :2@O5' :2@C5' type alpha] DIHEDRAL: [:1@O3']-[:2@P]-[:2@O5']-[:2@C5'] Output range is -180 to 180 degrees. [dihedral b2 :2@P :2@O5' :2@C5' :2@C4' type beta] DIHEDRAL: [:2@P]-[:2@O5']-[:2@C5']-[:2@C4'] Output range is -180 to 180 degrees. [dihedral g2 :2@O5' :2@C5' :2@C4' :2@C3' type gamma] DIHEDRAL: [:2@O5']-[:2@C5']-[:2@C4']-[:2@C3'] Output range is -180 to 180 degrees. [dihedral d2 :2@C5' :2@C4' :2@C3' :2@O3' type delta] DIHEDRAL: [:2@C5']-[:2@C4']-[:2@C3']-[:2@O3'] Output range is -180 to 180 degrees. [dihedral c2 :2@O4' :2@C1' :2@N9 :2@C4 type chin] DIHEDRAL: [:2@O4']-[:2@C1']-[:2@N9]-[:2@C4] Output range is -180 to 180 degrees. [run] ---------- RUN BEGIN ------------------------------------------------- PARAMETER FILES (1 total): 0: noWAt.topo.hmr, 66 atoms, 2 res, box: Orthogonal, 1 mol INPUT TRAJECTORIES (1 total): 0: 'ctraj.c1' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 123549 of 123549) Coordinate processing will occur on 123549 frames. REFERENCE FRAMES (1 total): 0: [a-form]:1 Active reference frame for distance-based masks is '[a-form]:1' BEGIN TRAJECTORY PROCESSING: ..................................................... ACTION SETUP FOR PARM 'noWAt.topo.hmr' (14 actions): 0: [rmsd rms_2_aform :1,2&!@H= ref [a-form] mass] Target mask: [:1,2&!@H*](42) Reference mask: [:1,2&!@H*](42) Warning: Coordinates are being rotated and box coordinates are present. Warning: Unit cell vectors are NOT rotated; imaging will not be possible Warning: after the RMS-fit is performed. 1: [distance dist_sugar_ox :1@O2' :2@O4'] :1@O2' (1 atoms) to :2@O4' (1 atoms), imaged. 2: [distance dist_N3-O5p :1@N3 :1@O5'] :1@N3 (1 atoms) to :1@O5' (1 atoms), imaged. 3: [distance COM :1@N1,C2,H2,N3,C4,C5,C6,N6,H61,H62,N7,C8,H8,N9 :2@N1,C2,H2,N3,C4,C5,C6,N2,H21,H22,N7,C8,H8,N9,O6] :1@N1,C2,H2,N3,C4,C5,C6,N6,H61,H62,N7,C8,H8,N9 (14 atoms) to :2@N1,C2,H2,N3,C4,C5,C6,N2,H21,H22,N7,C8,H8,N9,O6 (14 atoms), imaged. 4: [dihedral g1 :1@O5' :1@C5' :1@C4' :1@C3' type gamma] [:1@O5'](1) [:1@C5'](1) [:1@C4'](1) [:1@C3'](1) 5: [dihedral d1 :1@C5' :1@C4' :1@C3' :1@O3' type delta] [:1@C5'](1) [:1@C4'](1) [:1@C3'](1) [:1@O3'](1) 6: [dihedral e1 :1@C4' :1@C3' :1@O3' :2@P type epsilon] [:1@C4'](1) [:1@C3'](1) [:1@O3'](1) [:2@P](1) 7: [dihedral z1 :1@C3' :1@O3' :2@P :2@O5' type zeta] [:1@C3'](1) [:1@O3'](1) [:2@P](1) [:2@O5'](1) 8: [dihedral c1 :1@O4' :1@C1' :1@N9 :1@C4 type chin] [:1@O4'](1) [:1@C1'](1) [:1@N9](1) [:1@C4](1) 9: [dihedral a2 :1@O3' :2@P :2@O5' :2@C5' type alpha] [:1@O3'](1) [:2@P](1) [:2@O5'](1) [:2@C5'](1) 10: [dihedral b2 :2@P :2@O5' :2@C5' :2@C4' type beta] [:2@P](1) [:2@O5'](1) [:2@C5'](1) [:2@C4'](1) 11: [dihedral g2 :2@O5' :2@C5' :2@C4' :2@C3' type gamma] [:2@O5'](1) [:2@C5'](1) [:2@C4'](1) [:2@C3'](1) 12: [dihedral d2 :2@C5' :2@C4' :2@C3' :2@O3' type delta] [:2@C5'](1) [:2@C4'](1) [:2@C3'](1) [:2@O3'](1) 13: [dihedral c2 :2@O4' :2@C1' :2@N9 :2@C4 type chin] [:2@O4'](1) [:2@C1'](1) [:2@N9](1) [:2@C4](1) ----- ctraj.c1 (1-123549, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 123549 frames and processed 123549 frames. TIME: Avg. throughput= 171230.7788 frames / second. ACTION OUTPUT: DATASETS (14 total): rms_2_aform "rms_2_aform" (double, rms), size is 123549 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 123549 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 123549 COM "COM" (double, distance), size is 123549 g1 "g1" (double, torsion(gamma)), size is 123549 d1 "d1" (double, torsion(delta)), size is 123549 e1 "e1" (double, torsion(epsilon)), size is 123549 z1 "z1" (double, torsion(zeta)), size is 123549 c1 "c1" (double, torsion(chin)), size is 123549 a2 "a2" (double, torsion(alpha)), size is 123549 b2 "b2" (double, torsion(beta)), size is 123549 g2 "g2" (double, torsion(gamma)), size is 123549 d2 "d2" (double, torsion(delta)), size is 123549 c2 "c2" (double, torsion(chin)), size is 123549 RUN TIMING: TIME: Init : 0.0001 s ( 0.01%) TIME: Trajectory Process : 0.7215 s ( 99.98%) TIME: Action Post : 0.0000 s ( 0.00%) TIME: Analysis : 0.0000 s ( 0.00%) TIME: Data File Write : 0.0000 s ( 0.00%) TIME: Other : 0.0000 s ( 0.00%) TIME: Run Total 0.7217 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.c1' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 123549 of 123549) Coordinate processing will occur on 123549 frames. REFERENCE FRAMES (1 total): 0: [a-form]:1 Active reference frame for distance-based masks is '[a-form]:1' BEGIN TRAJECTORY PROCESSING: ----- ctraj.c1 (1-123549, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 123549 frames and processed 123549 frames. TIME: Avg. throughput= 688870.9228 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: 123549 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 123549 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: 123549 data points in each dimension. Hist: Allocating histogram, total bins = 100 Warning: Frame 1114 Coordinates out of bounds (-1) Warning: Frame 1174 Coordinates out of bounds (-1) Warning: Frame 2888 Coordinates out of bounds (-1) Warning: Frame 2889 Coordinates out of bounds (-1) Warning: Frame 2890 Coordinates out of bounds (-1) Warning: Frame 8515 Coordinates out of bounds (-1) Warning: Frame 8516 Coordinates out of bounds (-1) Warning: Frame 9981 Coordinates out of bounds (-1) Warning: Frame 9982 Coordinates out of bounds (-1) Warning: Frame 10643 Coordinates out of bounds (-1) Warning: Frame 10935 Coordinates out of bounds (-1) Warning: Frame 11374 Coordinates out of bounds (-1) Warning: Frame 11407 Coordinates out of bounds (-1) Warning: Frame 13436 Coordinates out of bounds (-1) Warning: Frame 15636 Coordinates out of bounds (-1) Warning: Frame 16219 Coordinates out of bounds (-1) Warning: Frame 16277 Coordinates out of bounds (-1) Warning: Frame 16881 Coordinates out of bounds (-1) Warning: Frame 16900 Coordinates out of bounds (-1) Warning: Frame 18574 Coordinates out of bounds (-1) Warning: Frame 20523 Coordinates out of bounds (-1) Warning: Frame 20526 Coordinates out of bounds (-1) Warning: Frame 20527 Coordinates out of bounds (-1) Warning: Frame 23136 Coordinates out of bounds (-1) Warning: Frame 25446 Coordinates out of bounds (-1) Warning: Frame 25450 Coordinates out of bounds (-1) Warning: Frame 25456 Coordinates out of bounds (-1) Warning: Frame 27156 Coordinates out of bounds (-1) Warning: Frame 27550 Coordinates out of bounds (-1) Warning: Frame 28692 Coordinates out of bounds (-1) Warning: Frame 29671 Coordinates out of bounds (-1) Warning: Frame 33296 Coordinates out of bounds (-1) Warning: Frame 33575 Coordinates out of bounds (-1) Warning: Frame 38102 Coordinates out of bounds (-1) Warning: Frame 39407 Coordinates out of bounds (-1) Warning: Frame 39408 Coordinates out of bounds (-1) Warning: Frame 39409 Coordinates out of bounds (-1) Warning: Frame 39730 Coordinates out of bounds (-1) Warning: Frame 40169 Coordinates out of bounds (-1) Warning: Frame 40170 Coordinates out of bounds (-1) Warning: Frame 40171 Coordinates out of bounds (-1) Warning: Frame 41860 Coordinates out of bounds (-1) Warning: Frame 43389 Coordinates out of bounds (-1) Warning: Frame 46101 Coordinates out of bounds (-1) Warning: Frame 50675 Coordinates out of bounds (-1) Warning: Frame 51763 Coordinates out of bounds (-1) Warning: Frame 54082 Coordinates out of bounds (-1) Warning: Frame 54084 Coordinates out of bounds (-1) Warning: Frame 54569 Coordinates out of bounds (-1) Warning: Frame 54687 Coordinates out of bounds (-1) Warning: Frame 54909 Coordinates out of bounds (-1) Warning: Frame 55318 Coordinates out of bounds (-1) Warning: Frame 55366 Coordinates out of bounds (-1) Warning: Frame 56081 Coordinates out of bounds (-1) Warning: Frame 56082 Coordinates out of bounds (-1) Warning: Frame 56084 Coordinates out of bounds (-1) Warning: Frame 56372 Coordinates out of bounds (-1) Warning: Frame 56373 Coordinates out of bounds (-1) Warning: Frame 56398 Coordinates out of bounds (-1) Warning: Frame 56673 Coordinates out of bounds (-1) Warning: Frame 56850 Coordinates out of bounds (-1) Warning: Frame 57307 Coordinates out of bounds (-1) Warning: Frame 57665 Coordinates out of bounds (-1) Warning: Frame 57908 Coordinates out of bounds (-1) Warning: Frame 57914 Coordinates out of bounds (-1) Warning: Frame 58011 Coordinates out of bounds (-1) Warning: Frame 58208 Coordinates out of bounds (-1) Warning: Frame 58859 Coordinates out of bounds (-1) Warning: Frame 58861 Coordinates out of bounds (-1) Warning: Frame 59311 Coordinates out of bounds (-1) Warning: Frame 59336 Coordinates out of bounds (-1) Warning: Frame 60030 Coordinates out of bounds (-1) Warning: Frame 60031 Coordinates out of bounds (-1) Warning: Frame 60190 Coordinates out of bounds (-1) Warning: Frame 60545 Coordinates out of bounds (-1) Warning: Frame 60724 Coordinates out of bounds (-1) Warning: Frame 60984 Coordinates out of bounds (-1) Warning: Frame 62155 Coordinates out of bounds (-1) Warning: Frame 62384 Coordinates out of bounds (-1) Warning: Frame 62613 Coordinates out of bounds (-1) Warning: Frame 62883 Coordinates out of bounds (-1) Warning: Frame 64240 Coordinates out of bounds (-1) Warning: Frame 64372 Coordinates out of bounds (-1) Warning: Frame 64406 Coordinates out of bounds (-1) Warning: Frame 65404 Coordinates out of bounds (-1) Warning: Frame 65934 Coordinates out of bounds (-1) Warning: Frame 66512 Coordinates out of bounds (-1) Warning: Frame 67348 Coordinates out of bounds (-1) Warning: Frame 68126 Coordinates out of bounds (-1) Warning: Frame 68256 Coordinates out of bounds (-1) Warning: Frame 68257 Coordinates out of bounds (-1) Warning: Frame 68618 Coordinates out of bounds (-1) Warning: Frame 70625 Coordinates out of bounds (-1) Warning: Frame 70627 Coordinates out of bounds (-1) Warning: Frame 70628 Coordinates out of bounds (-1) Warning: Frame 70662 Coordinates out of bounds (-1) Warning: Frame 70668 Coordinates out of bounds (-1) Warning: Frame 72197 Coordinates out of bounds (-1) Warning: Frame 72198 Coordinates out of bounds (-1) Warning: Frame 72280 Coordinates out of bounds (-1) Warning: Frame 72438 Coordinates out of bounds (-1) Warning: Frame 73609 Coordinates out of bounds (-1) Warning: Frame 73640 Coordinates out of bounds (-1) Warning: Frame 73641 Coordinates out of bounds (-1) Warning: Frame 73905 Coordinates out of bounds (-1) Warning: Frame 75164 Coordinates out of bounds (-1) Warning: Frame 75652 Coordinates out of bounds (-1) Warning: Frame 75781 Coordinates out of bounds (-1) Warning: Frame 75817 Coordinates out of bounds (-1) Warning: Frame 75821 Coordinates out of bounds (-1) Warning: Frame 75822 Coordinates out of bounds (-1) Warning: Frame 76102 Coordinates out of bounds (-1) Warning: Frame 76415 Coordinates out of bounds (-1) Warning: Frame 76470 Coordinates out of bounds (-1) Warning: Frame 77296 Coordinates out of bounds (-1) Warning: Frame 77535 Coordinates out of bounds (-1) Warning: Frame 77536 Coordinates out of bounds (-1) Warning: Frame 78497 Coordinates out of bounds (-1) Warning: Frame 78754 Coordinates out of bounds (-1) Warning: Frame 78952 Coordinates out of bounds (-1) Warning: Frame 78973 Coordinates out of bounds (-1) Warning: Frame 79445 Coordinates out of bounds (-1) Warning: Frame 79496 Coordinates out of bounds (-1) Warning: Frame 79564 Coordinates out of bounds (-1) Warning: Frame 79941 Coordinates out of bounds (-1) Warning: Frame 79942 Coordinates out of bounds (-1) Warning: Frame 79943 Coordinates out of bounds (-1) Warning: Frame 80273 Coordinates out of bounds (-1) Warning: Frame 80306 Coordinates out of bounds (-1) Warning: Frame 80307 Coordinates out of bounds (-1) Warning: Frame 80432 Coordinates out of bounds (-1) Warning: Frame 80467 Coordinates out of bounds (-1) Warning: Frame 80799 Coordinates out of bounds (-1) Warning: Frame 82828 Coordinates out of bounds (-1) Warning: Frame 82849 Coordinates out of bounds (-1) Warning: Frame 83497 Coordinates out of bounds (-1) Warning: Frame 83542 Coordinates out of bounds (-1) Warning: Frame 83641 Coordinates out of bounds (-1) Warning: Frame 85241 Coordinates out of bounds (-1) Warning: Frame 85695 Coordinates out of bounds (-1) Warning: Frame 85776 Coordinates out of bounds (-1) Warning: Frame 85900 Coordinates out of bounds (-1) Warning: Frame 85901 Coordinates out of bounds (-1) Warning: Frame 87614 Coordinates out of bounds (-1) Warning: Frame 87615 Coordinates out of bounds (-1) Warning: Frame 87776 Coordinates out of bounds (-1) Warning: Frame 93226 Coordinates out of bounds (-1) Warning: Frame 93257 Coordinates out of bounds (-1) Warning: Frame 93562 Coordinates out of bounds (-1) Warning: Frame 93564 Coordinates out of bounds (-1) Warning: Frame 93757 Coordinates out of bounds (-1) Warning: Frame 96170 Coordinates out of bounds (-1) Warning: Frame 98486 Coordinates out of bounds (-1) Warning: Frame 98487 Coordinates out of bounds (-1) Warning: Frame 100161 Coordinates out of bounds (-1) Warning: Frame 105128 Coordinates out of bounds (-1) Warning: Frame 106435 Coordinates out of bounds (-1) Warning: Frame 106436 Coordinates out of bounds (-1) Warning: Frame 106437 Coordinates out of bounds (-1) Warning: Frame 107246 Coordinates out of bounds (-1) Warning: Frame 107689 Coordinates out of bounds (-1) Warning: Frame 107771 Coordinates out of bounds (-1) Warning: Frame 107775 Coordinates out of bounds (-1) Warning: Frame 109081 Coordinates out of bounds (-1) Warning: Frame 109087 Coordinates out of bounds (-1) Warning: Frame 110088 Coordinates out of bounds (-1) Warning: Frame 110090 Coordinates out of bounds (-1) Warning: Frame 112002 Coordinates out of bounds (-1) Warning: Frame 112916 Coordinates out of bounds (-1) Warning: Frame 112917 Coordinates out of bounds (-1) Warning: Frame 113668 Coordinates out of bounds (-1) Warning: Frame 114419 Coordinates out of bounds (-1) Warning: Frame 114999 Coordinates out of bounds (-1) Warning: Frame 116157 Coordinates out of bounds (-1) Warning: Frame 117416 Coordinates out of bounds (-1) Warning: Frame 118032 Coordinates out of bounds (-1) Warning: Frame 118033 Coordinates out of bounds (-1) Warning: Frame 119498 Coordinates out of bounds (-1) Warning: Frame 119505 Coordinates out of bounds (-1) Warning: Frame 119635 Coordinates out of bounds (-1) Warning: Frame 122172 Coordinates out of bounds (-1) Warning: Frame 123119 Coordinates out of bounds (-1) Warning: Frame 123146 Coordinates out of bounds (-1) Warning: Frame 123156 Coordinates out of bounds (-1) Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 123365 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: 123549 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 123549 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: 123549 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 123549 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: 123549 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 123549 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: 123549 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 123549 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: 123549 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 123549 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: 123549 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 123549 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: 123549 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 123549 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: 123549 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 123549 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: 123549 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 123549 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: 123549 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 123549 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: 123549 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 123549 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: 123549 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 123549 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: 123549 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 123549 TIME: Analyses took 0.0253 seconds. DATASETS (36 total): rms_2_aform "rms_2_aform" (double, rms), size is 123549 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 123549 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 123549 COM "COM" (double, distance), size is 123549 g1 "g1" (double, torsion(gamma)), size is 123549 d1 "d1" (double, torsion(delta)), size is 123549 e1 "e1" (double, torsion(epsilon)), size is 123549 z1 "z1" (double, torsion(zeta)), size is 123549 c1 "c1" (double, torsion(chin)), size is 123549 a2 "a2" (double, torsion(alpha)), size is 123549 b2 "b2" (double, torsion(beta)), size is 123549 g2 "g2" (double, torsion(gamma)), size is 123549 d2 "d2" (double, torsion(delta)), size is 123549 c2 "c2" (double, torsion(chin)), size is 123549 AVERAGE_00016[avg] "AVERAGE_00016[avg]" (double), size is 1 AVERAGE_00016[sd] "AVERAGE_00016[sd]" (double), size is 1 AVERAGE_00016[ymin] "AVERAGE_00016[ymin]" (double), size is 1 AVERAGE_00016[ymax] "AVERAGE_00016[ymax]" (double), size is 1 AVERAGE_00016[yminidx] "AVERAGE_00016[yminidx]" (integer), size is 1 AVERAGE_00016[ymaxidx] "AVERAGE_00016[ymaxidx]" (integer), size is 1 AVERAGE_00016[names] "AVERAGE_00016[names]" (string), size is 1 RMSD "RMSD" (double), size is 50 CoM "CoM" (double), size is 100 Hist_00025 "Hist_00025" (double), size is 100 Hist_00026 "Hist_00026" (double), size is 100 Hist_00027 "Hist_00027" (double matrix), size is 5000 gamma_1 "gamma_1" (double), size is 360 delta_1 "delta_1" (double), size is 360 epsilon_1 "epsilon_1" (double), size is 360 zeta_1 "zeta_1" (double), size is 360 chi_1 "chi_1" (double), size is 360 alpha_2 "alpha_2" (double), size is 360 beta_2 "beta_2" (double), size is 360 gamma_2 "gamma_2" (double), size is 360 delta_2 "delta_2" (double), size is 360 chi_2 "chi_2" (double), size is 360 DATAFILES (16 total): avg-rmsd-all.dat (Standard Data File): AVERAGE_00016[avg] AVERAGE_00016[sd] AVERAGE_00016[ymin] AVERAGE_00016[ymax] AVERAGE_00016[yminidx] AVERAGE_00016[ymaxidx] AVERAGE_00016[names] rmsd-hist.dat (Standard Data File): RMSD COM-hist.dat (Standard Data File): CoM distO2O4-hist.dat (Standard Data File): Hist_00025 distN3-O5p-hist.dat (Standard Data File): Hist_00026 2dhist_rms-dist.gnu (Gnuplot File): Hist_00027 dihed_g1-hist.dat (Standard Data File): gamma_1 dihed_d1-hist.dat (Standard Data File): delta_1 dihed_e1-hist.dat (Standard Data File): epsilon_1 dihed_z1-hist.dat (Standard Data File): zeta_1 dihed_c1-hist.dat (Standard Data File): chi_1 dihed_a2-hist.dat (Standard Data File): alpha_2 dihed_b2-hist.dat (Standard Data File): beta_2 dihed_g2-hist.dat (Standard Data File): gamma_2 dihed_d2-hist.dat (Standard Data File): delta_2 dihed_c2-hist.dat (Standard Data File): chi_2 RUN TIMING: TIME: Init : 0.0001 s ( 0.05%) TIME: Trajectory Process : 0.1794 s ( 79.32%) TIME: Action Post : 0.0000 s ( 0.00%) TIME: Analysis : 0.0253 s ( 11.20%) TIME: Data File Write : 0.0213 s ( 9.41%) TIME: Other : 0.0000 s ( 0.00%) TIME: Run Total 0.2261 s ---------- RUN END --------------------------------------------------- TIME: Total execution time: 0.9605 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.