CPPTRAJ: Trajectory Analysis. V16.00b ___ ___ ___ ___ | \/ | \/ | \/ | _|_/\_|_/\_|_/\_|_ | Date/time: 05/26/16 11:28:13 | Available memory: 1.755 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.c5] Reading '../ctraj.c5' 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,C6,H6,C5,H5,C4,N4,H41,H42,N3,C2,O2] DISTANCE: :1@N1,C2,H2,N3,C4,C5,C6,N6,H61,H62,N7,C8,H8,N9 to :2@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@N9 :1@C4 type chi] 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@N1 :2@C2 type chi] DIHEDRAL: [:2@O4']-[:2@C1']-[:2@N1]-[:2@C2] Output range is -180 to 180 degrees. [run] ---------- RUN BEGIN ------------------------------------------------- PARAMETER FILES (1 total): 0: noWAt.topo.hmr, 63 atoms, 2 res, box: Orthogonal, 1 mol INPUT TRAJECTORIES (1 total): 0: 'ctraj.c5' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 43245 of 43245) Coordinate processing will occur on 43245 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*](39) Reference mask: [:1,2&!@H*](39) 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,C6,H6,C5,H5,C4,N4,H41,H42,N3,C2,O2] :1@N1,C2,H2,N3,C4,C5,C6,N6,H61,H62,N7,C8,H8,N9 (14 atoms) to :2@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@N9 :1@C4 type chi] [: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@N1 :2@C2 type chi] [:2@O4'](1) [:2@C1'](1) [:2@N1](1) [:2@C2](1) ----- ctraj.c5 (1-43245, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 43245 frames and processed 43245 frames. TIME: Avg. throughput= 79338.7247 frames / second. ACTION OUTPUT: DATASETS (14 total): rms_2_aform "rms_2_aform" (double, rms), size is 43245 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 43245 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 43245 COM "COM" (double, distance), size is 43245 g1 "g1" (double, torsion(gamma)), size is 43245 d1 "d1" (double, torsion(delta)), size is 43245 e1 "e1" (double, torsion(epsilon)), size is 43245 z1 "z1" (double, torsion(zeta)), size is 43245 c1 "c1" (double, torsion(chin)), size is 43245 a2 "a2" (double, torsion(alpha)), size is 43245 b2 "b2" (double, torsion(beta)), size is 43245 g2 "g2" (double, torsion(gamma)), size is 43245 d2 "d2" (double, torsion(delta)), size is 43245 c2 "c2" (double, torsion(chin)), size is 43245 RUN TIMING: TIME: Init : 0.0001 s ( 0.01%) TIME: Trajectory Process : 0.5451 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 ( 0.01%) TIME: Other : 0.0000 s ( 0.00%) TIME: Run Total 0.5452 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, 63 atoms, 2 res, box: Orthogonal, 1 mol INPUT TRAJECTORIES (1 total): 0: 'ctraj.c5' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 43245 of 43245) Coordinate processing will occur on 43245 frames. REFERENCE FRAMES (1 total): 0: [a-form]:1 Active reference frame for distance-based masks is '[a-form]:1' BEGIN TRAJECTORY PROCESSING: ----- ctraj.c5 (1-43245, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 43245 frames and processed 43245 frames. TIME: Avg. throughput= 536259.0214 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: 43245 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 43245 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: 43245 data points in each dimension. Hist: Allocating histogram, total bins = 100 Warning: Frame 75 Coordinates out of bounds (-1) Warning: Frame 85 Coordinates out of bounds (-1) Warning: Frame 376 Coordinates out of bounds (-1) Warning: Frame 557 Coordinates out of bounds (-1) Warning: Frame 1085 Coordinates out of bounds (-1) Warning: Frame 1371 Coordinates out of bounds (-1) Warning: Frame 1452 Coordinates out of bounds (-1) Warning: Frame 1588 Coordinates out of bounds (-1) Warning: Frame 1590 Coordinates out of bounds (-1) Warning: Frame 1597 Coordinates out of bounds (-1) Warning: Frame 1638 Coordinates out of bounds (-1) Warning: Frame 1724 Coordinates out of bounds (-1) Warning: Frame 1729 Coordinates out of bounds (-1) Warning: Frame 1743 Coordinates out of bounds (-1) Warning: Frame 1914 Coordinates out of bounds (-1) Warning: Frame 1931 Coordinates out of bounds (-1) Warning: Frame 2182 Coordinates out of bounds (-1) Warning: Frame 2396 Coordinates out of bounds (-1) Warning: Frame 2573 Coordinates out of bounds (-1) Warning: Frame 2610 Coordinates out of bounds (-1) Warning: Frame 2631 Coordinates out of bounds (-1) Warning: Frame 2785 Coordinates out of bounds (-1) Warning: Frame 2813 Coordinates out of bounds (-1) Warning: Frame 3080 Coordinates out of bounds (-1) Warning: Frame 3143 Coordinates out of bounds (-1) Warning: Frame 3161 Coordinates out of bounds (-1) Warning: Frame 3229 Coordinates out of bounds (-1) Warning: Frame 3237 Coordinates out of bounds (-1) Warning: Frame 3277 Coordinates out of bounds (-1) Warning: Frame 3343 Coordinates out of bounds (-1) Warning: Frame 3441 Coordinates out of bounds (-1) Warning: Frame 3545 Coordinates out of bounds (-1) Warning: Frame 3719 Coordinates out of bounds (-1) Warning: Frame 3751 Coordinates out of bounds (-1) Warning: Frame 4043 Coordinates out of bounds (-1) Warning: Frame 4060 Coordinates out of bounds (-1) Warning: Frame 4120 Coordinates out of bounds (-1) Warning: Frame 4188 Coordinates out of bounds (-1) Warning: Frame 4307 Coordinates out of bounds (-1) Warning: Frame 4492 Coordinates out of bounds (-1) Warning: Frame 4695 Coordinates out of bounds (-1) Warning: Frame 4898 Coordinates out of bounds (-1) Warning: Frame 4903 Coordinates out of bounds (-1) Warning: Frame 4939 Coordinates out of bounds (-1) Warning: Frame 4945 Coordinates out of bounds (-1) Warning: Frame 4970 Coordinates out of bounds (-1) Warning: Frame 4985 Coordinates out of bounds (-1) Warning: Frame 5148 Coordinates out of bounds (-1) Warning: Frame 5149 Coordinates out of bounds (-1) Warning: Frame 5237 Coordinates out of bounds (-1) Warning: Frame 5387 Coordinates out of bounds (-1) Warning: Frame 5403 Coordinates out of bounds (-1) Warning: Frame 5404 Coordinates out of bounds (-1) Warning: Frame 5695 Coordinates out of bounds (-1) Warning: Frame 5738 Coordinates out of bounds (-1) Warning: Frame 5797 Coordinates out of bounds (-1) Warning: Frame 5803 Coordinates out of bounds (-1) Warning: Frame 5870 Coordinates out of bounds (-1) Warning: Frame 5909 Coordinates out of bounds (-1) Warning: Frame 5969 Coordinates out of bounds (-1) Warning: Frame 5970 Coordinates out of bounds (-1) Warning: Frame 6107 Coordinates out of bounds (-1) Warning: Frame 6224 Coordinates out of bounds (-1) Warning: Frame 6254 Coordinates out of bounds (-1) Warning: Frame 6272 Coordinates out of bounds (-1) Warning: Frame 6454 Coordinates out of bounds (-1) Warning: Frame 6540 Coordinates out of bounds (-1) Warning: Frame 6597 Coordinates out of bounds (-1) Warning: Frame 6657 Coordinates out of bounds (-1) Warning: Frame 6881 Coordinates out of bounds (-1) Warning: Frame 7021 Coordinates out of bounds (-1) Warning: Frame 7204 Coordinates out of bounds (-1) Warning: Frame 7236 Coordinates out of bounds (-1) Warning: Frame 7247 Coordinates out of bounds (-1) Warning: Frame 7273 Coordinates out of bounds (-1) Warning: Frame 7306 Coordinates out of bounds (-1) Warning: Frame 7309 Coordinates out of bounds (-1) Warning: Frame 7398 Coordinates out of bounds (-1) Warning: Frame 7431 Coordinates out of bounds (-1) Warning: Frame 7449 Coordinates out of bounds (-1) Warning: Frame 7464 Coordinates out of bounds (-1) Warning: Frame 7613 Coordinates out of bounds (-1) Warning: Frame 7940 Coordinates out of bounds (-1) Warning: Frame 8064 Coordinates out of bounds (-1) Warning: Frame 8198 Coordinates out of bounds (-1) Warning: Frame 8235 Coordinates out of bounds (-1) Warning: Frame 8287 Coordinates out of bounds (-1) Warning: Frame 8499 Coordinates out of bounds (-1) Warning: Frame 8692 Coordinates out of bounds (-1) Warning: Frame 8693 Coordinates out of bounds (-1) Warning: Frame 8780 Coordinates out of bounds (-1) Warning: Frame 8857 Coordinates out of bounds (-1) Warning: Frame 8927 Coordinates out of bounds (-1) Warning: Frame 9194 Coordinates out of bounds (-1) Warning: Frame 9233 Coordinates out of bounds (-1) Warning: Frame 9372 Coordinates out of bounds (-1) Warning: Frame 9380 Coordinates out of bounds (-1) Warning: Frame 9445 Coordinates out of bounds (-1) Warning: Frame 9543 Coordinates out of bounds (-1) Warning: Frame 9696 Coordinates out of bounds (-1) Warning: Frame 9772 Coordinates out of bounds (-1) Warning: Frame 9878 Coordinates out of bounds (-1) Warning: Frame 9882 Coordinates out of bounds (-1) Warning: Frame 10068 Coordinates out of bounds (-1) Warning: Frame 10093 Coordinates out of bounds (-1) Warning: Frame 10155 Coordinates out of bounds (-1) Warning: Frame 10328 Coordinates out of bounds (-1) Warning: Frame 10504 Coordinates out of bounds (-1) Warning: Frame 10603 Coordinates out of bounds (-1) Warning: Frame 10662 Coordinates out of bounds (-1) Warning: Frame 10733 Coordinates out of bounds (-1) Warning: Frame 10800 Coordinates out of bounds (-1) Warning: Frame 10817 Coordinates out of bounds (-1) Warning: Frame 10818 Coordinates out of bounds (-1) Warning: Frame 10836 Coordinates out of bounds (-1) Warning: Frame 10844 Coordinates out of bounds (-1) Warning: Frame 10910 Coordinates out of bounds (-1) Warning: Frame 11138 Coordinates out of bounds (-1) Warning: Frame 11207 Coordinates out of bounds (-1) Warning: Frame 11275 Coordinates out of bounds (-1) Warning: Frame 11288 Coordinates out of bounds (-1) Warning: Frame 11403 Coordinates out of bounds (-1) Warning: Frame 11409 Coordinates out of bounds (-1) Warning: Frame 11677 Coordinates out of bounds (-1) Warning: Frame 11729 Coordinates out of bounds (-1) Warning: Frame 12021 Coordinates out of bounds (-1) Warning: Frame 12137 Coordinates out of bounds (-1) Warning: Frame 12182 Coordinates out of bounds (-1) Warning: Frame 12183 Coordinates out of bounds (-1) Warning: Frame 12184 Coordinates out of bounds (-1) Warning: Frame 12263 Coordinates out of bounds (-1) Warning: Frame 12301 Coordinates out of bounds (-1) Warning: Frame 12627 Coordinates out of bounds (-1) Warning: Frame 12716 Coordinates out of bounds (-1) Warning: Frame 13002 Coordinates out of bounds (-1) Warning: Frame 13019 Coordinates out of bounds (-1) Warning: Frame 13022 Coordinates out of bounds (-1) Warning: Frame 13091 Coordinates out of bounds (-1) Warning: Frame 13375 Coordinates out of bounds (-1) Warning: Frame 13385 Coordinates out of bounds (-1) Warning: Frame 13446 Coordinates out of bounds (-1) Warning: Frame 13489 Coordinates out of bounds (-1) Warning: Frame 13538 Coordinates out of bounds (-1) Warning: Frame 13546 Coordinates out of bounds (-1) Warning: Frame 13760 Coordinates out of bounds (-1) Warning: Frame 13793 Coordinates out of bounds (-1) Warning: Frame 13846 Coordinates out of bounds (-1) Warning: Frame 13907 Coordinates out of bounds (-1) Warning: Frame 13993 Coordinates out of bounds (-1) Warning: Frame 14003 Coordinates out of bounds (-1) Warning: Frame 14106 Coordinates out of bounds (-1) Warning: Frame 14200 Coordinates out of bounds (-1) Warning: Frame 14203 Coordinates out of bounds (-1) Warning: Frame 14257 Coordinates out of bounds (-1) Warning: Frame 14317 Coordinates out of bounds (-1) Warning: Frame 14463 Coordinates out of bounds (-1) Warning: Frame 14619 Coordinates out of bounds (-1) Warning: Frame 14734 Coordinates out of bounds (-1) Warning: Frame 14822 Coordinates out of bounds (-1) Warning: Frame 15006 Coordinates out of bounds (-1) Warning: Frame 15007 Coordinates out of bounds (-1) Warning: Frame 15026 Coordinates out of bounds (-1) Warning: Frame 15031 Coordinates out of bounds (-1) Warning: Frame 15053 Coordinates out of bounds (-1) Warning: Frame 15107 Coordinates out of bounds (-1) Warning: Frame 15212 Coordinates out of bounds (-1) Warning: Frame 15431 Coordinates out of bounds (-1) Warning: Frame 15524 Coordinates out of bounds (-1) Warning: Frame 15559 Coordinates out of bounds (-1) Warning: Frame 15629 Coordinates out of bounds (-1) Warning: Frame 15702 Coordinates out of bounds (-1) Warning: Frame 15832 Coordinates out of bounds (-1) Warning: Frame 15863 Coordinates out of bounds (-1) Warning: Frame 15894 Coordinates out of bounds (-1) Warning: Frame 15896 Coordinates out of bounds (-1) Warning: Frame 15996 Coordinates out of bounds (-1) Warning: Frame 15999 Coordinates out of bounds (-1) Warning: Frame 16000 Coordinates out of bounds (-1) Warning: Frame 16001 Coordinates out of bounds (-1) Warning: Frame 16397 Coordinates out of bounds (-1) Warning: Frame 16516 Coordinates out of bounds (-1) Warning: Frame 16771 Coordinates out of bounds (-1) Warning: Frame 16798 Coordinates out of bounds (-1) Warning: Frame 16813 Coordinates out of bounds (-1) Warning: Frame 16875 Coordinates out of bounds (-1) Warning: Frame 16925 Coordinates out of bounds (-1) Warning: Frame 16974 Coordinates out of bounds (-1) Warning: Frame 16981 Coordinates out of bounds (-1) Warning: Frame 17005 Coordinates out of bounds (-1) Warning: Frame 17011 Coordinates out of bounds (-1) Warning: Frame 17085 Coordinates out of bounds (-1) Warning: Frame 17245 Coordinates out of bounds (-1) Warning: Frame 17282 Coordinates out of bounds (-1) Warning: Frame 17293 Coordinates out of bounds (-1) Warning: Frame 17326 Coordinates out of bounds (-1) Warning: Frame 17364 Coordinates out of bounds (-1) Warning: Frame 17465 Coordinates out of bounds (-1) Warning: Frame 17496 Coordinates out of bounds (-1) Warning: Frame 17503 Coordinates out of bounds (-1) Warning: Frame 17521 Coordinates out of bounds (-1) Warning: Frame 17551 Coordinates out of bounds (-1) Warning: Frame 17597 Coordinates out of bounds (-1) Warning: Frame 17664 Coordinates out of bounds (-1) Warning: Frame 17718 Coordinates out of bounds (-1) Warning: Frame 17760 Coordinates out of bounds (-1) Warning: Frame 17832 Coordinates out of bounds (-1) Warning: Frame 17854 Coordinates out of bounds (-1) Warning: Frame 17855 Coordinates out of bounds (-1) Warning: Frame 17946 Coordinates out of bounds (-1) Warning: Frame 18053 Coordinates out of bounds (-1) Warning: Frame 18065 Coordinates out of bounds (-1) Warning: Frame 18086 Coordinates out of bounds (-1) Warning: Frame 18087 Coordinates out of bounds (-1) Warning: Frame 18098 Coordinates out of bounds (-1) Warning: Frame 18252 Coordinates out of bounds (-1) Warning: Frame 18254 Coordinates out of bounds (-1) Warning: Frame 18255 Coordinates out of bounds (-1) Warning: Frame 18267 Coordinates out of bounds (-1) Warning: Frame 18296 Coordinates out of bounds (-1) Warning: Frame 18382 Coordinates out of bounds (-1) Warning: Frame 18484 Coordinates out of bounds (-1) Warning: Frame 18546 Coordinates out of bounds (-1) Warning: Frame 18581 Coordinates out of bounds (-1) Warning: Frame 18582 Coordinates out of bounds (-1) Warning: Frame 18584 Coordinates out of bounds (-1) Warning: Frame 18732 Coordinates out of bounds (-1) Warning: Frame 18746 Coordinates out of bounds (-1) Warning: Frame 18777 Coordinates out of bounds (-1) Warning: Frame 18818 Coordinates out of bounds (-1) Warning: Frame 18895 Coordinates out of bounds (-1) Warning: Frame 18948 Coordinates out of bounds (-1) Warning: Frame 19018 Coordinates out of bounds (-1) Warning: Frame 19035 Coordinates out of bounds (-1) Warning: Frame 19046 Coordinates out of bounds (-1) Warning: Frame 19117 Coordinates out of bounds (-1) Warning: Frame 19127 Coordinates out of bounds (-1) Warning: Frame 19303 Coordinates out of bounds (-1) Warning: Frame 19344 Coordinates out of bounds (-1) Warning: Frame 19403 Coordinates out of bounds (-1) Warning: Frame 19405 Coordinates out of bounds (-1) Warning: Frame 19483 Coordinates out of bounds (-1) Warning: Frame 19505 Coordinates out of bounds (-1) Warning: Frame 19538 Coordinates out of bounds (-1) Warning: Frame 19551 Coordinates out of bounds (-1) Warning: Frame 19552 Coordinates out of bounds (-1) Warning: Frame 19835 Coordinates out of bounds (-1) Warning: Frame 19854 Coordinates out of bounds (-1) Warning: Frame 20012 Coordinates out of bounds (-1) Warning: Frame 20078 Coordinates out of bounds (-1) Warning: Frame 20093 Coordinates out of bounds (-1) Warning: Frame 20136 Coordinates out of bounds (-1) Warning: Frame 20197 Coordinates out of bounds (-1) Warning: Frame 20308 Coordinates out of bounds (-1) Warning: Frame 20326 Coordinates out of bounds (-1) Warning: Frame 20363 Coordinates out of bounds (-1) Warning: Frame 20386 Coordinates out of bounds (-1) Warning: Frame 20466 Coordinates out of bounds (-1) Warning: Frame 20536 Coordinates out of bounds (-1) Warning: Frame 20560 Coordinates out of bounds (-1) Warning: Frame 20638 Coordinates out of bounds (-1) Warning: Frame 20664 Coordinates out of bounds (-1) Warning: Frame 20724 Coordinates out of bounds (-1) Warning: Frame 20781 Coordinates out of bounds (-1) Warning: Frame 20789 Coordinates out of bounds (-1) Warning: Frame 20939 Coordinates out of bounds (-1) Warning: Frame 20949 Coordinates out of bounds (-1) Warning: Frame 21033 Coordinates out of bounds (-1) Warning: Frame 21123 Coordinates out of bounds (-1) Warning: Frame 21124 Coordinates out of bounds (-1) Warning: Frame 21168 Coordinates out of bounds (-1) 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out of bounds (-1) Warning: Frame 38818 Coordinates out of bounds (-1) Warning: Frame 38945 Coordinates out of bounds (-1) Warning: Frame 39087 Coordinates out of bounds (-1) Warning: Frame 39222 Coordinates out of bounds (-1) Warning: Frame 39249 Coordinates out of bounds (-1) Warning: Frame 39251 Coordinates out of bounds (-1) Warning: Frame 39297 Coordinates out of bounds (-1) Warning: Frame 39458 Coordinates out of bounds (-1) Warning: Frame 39478 Coordinates out of bounds (-1) Warning: Frame 39581 Coordinates out of bounds (-1) Warning: Frame 39629 Coordinates out of bounds (-1) Warning: Frame 39682 Coordinates out of bounds (-1) Warning: Frame 39763 Coordinates out of bounds (-1) Warning: Frame 39768 Coordinates out of bounds (-1) Warning: Frame 39840 Coordinates out of bounds (-1) Warning: Frame 39882 Coordinates out of bounds (-1) Warning: Frame 39955 Coordinates out of bounds (-1) Warning: Frame 40135 Coordinates out of bounds (-1) Warning: Frame 40238 Coordinates out of bounds (-1) Warning: Frame 40241 Coordinates out of bounds (-1) Warning: Frame 40268 Coordinates out of bounds (-1) Warning: Frame 40269 Coordinates out of bounds (-1) Warning: Frame 40362 Coordinates out of bounds (-1) Warning: Frame 40433 Coordinates out of bounds (-1) Warning: Frame 40567 Coordinates out of bounds (-1) Warning: Frame 40632 Coordinates out of bounds (-1) Warning: Frame 40681 Coordinates out of bounds (-1) Warning: Frame 40717 Coordinates out of bounds (-1) Warning: Frame 40761 Coordinates out of bounds (-1) Warning: Frame 40855 Coordinates out of bounds (-1) Warning: Frame 40917 Coordinates out of bounds (-1) Warning: Frame 40970 Coordinates out of bounds (-1) Warning: Frame 41000 Coordinates out of bounds (-1) Warning: Frame 41030 Coordinates out of bounds (-1) Warning: Frame 41102 Coordinates out of bounds (-1) Warning: Frame 41128 Coordinates out of bounds (-1) Warning: Frame 41140 Coordinates out of bounds (-1) Warning: Frame 41141 Coordinates out of bounds (-1) Warning: Frame 41379 Coordinates out of bounds (-1) Warning: Frame 41430 Coordinates out of bounds (-1) Warning: Frame 41479 Coordinates out of bounds (-1) Warning: Frame 41554 Coordinates out of bounds (-1) Warning: Frame 41765 Coordinates out of bounds (-1) Warning: Frame 42077 Coordinates out of bounds (-1) Warning: Frame 42139 Coordinates out of bounds (-1) Warning: Frame 42328 Coordinates out of bounds (-1) Warning: Frame 42329 Coordinates out of bounds (-1) Warning: Frame 42461 Coordinates out of bounds (-1) Warning: Frame 42534 Coordinates out of bounds (-1) Warning: Frame 42566 Coordinates out of bounds (-1) Warning: Frame 42567 Coordinates out of bounds (-1) Warning: Frame 42770 Coordinates out of bounds (-1) Warning: Frame 42792 Coordinates out of bounds (-1) Warning: Frame 42963 Coordinates out of bounds (-1) Warning: Frame 42972 Coordinates out of bounds (-1) Warning: Frame 43005 Coordinates out of bounds (-1) Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 42573 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: 43245 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 43245 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: 43245 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 43245 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: 43245 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 43245 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: 43245 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 43245 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: 43245 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 43245 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: 43245 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 43245 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: 43245 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 43245 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: 43245 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 43245 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: 43245 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 43245 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: 43245 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 43245 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: 43245 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 43245 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: 43245 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 43245 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: 43245 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 43245 TIME: Analyses took 0.0153 seconds. DATASETS (36 total): rms_2_aform "rms_2_aform" (double, rms), size is 43245 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 43245 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 43245 COM "COM" (double, distance), size is 43245 g1 "g1" (double, torsion(gamma)), size is 43245 d1 "d1" (double, torsion(delta)), size is 43245 e1 "e1" (double, torsion(epsilon)), size is 43245 z1 "z1" (double, torsion(zeta)), size is 43245 c1 "c1" (double, torsion(chin)), size is 43245 a2 "a2" (double, torsion(alpha)), size is 43245 b2 "b2" (double, torsion(beta)), size is 43245 g2 "g2" (double, torsion(gamma)), size is 43245 d2 "d2" (double, torsion(delta)), size is 43245 c2 "c2" (double, torsion(chin)), size is 43245 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 ( 0.06%) TIME: Trajectory Process : 0.0806 s ( 60.16%) TIME: Action Post : 0.0000 s ( 0.00%) TIME: Analysis : 0.0153 s ( 11.44%) TIME: Data File Write : 0.0380 s ( 28.32%) TIME: Other : 0.0000 s ( 0.00%) TIME: Run Total 0.1341 s ---------- RUN END --------------------------------------------------- TIME: Total execution time: 0.7683 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.