CPPTRAJ: Trajectory Analysis. V16.00b ___ ___ ___ ___ | \/ | \/ | \/ | _|_/\_|_/\_|_/\_|_ | Date/time: 05/26/16 12:18:59 | Available memory: 7.202 GB INPUT: Reading input from 'pt-analysis1.in' [parm ../../../tip3p/ff12sb/run1/build/noWAt.topo.hmr] Reading '../../../tip3p/ff12sb/run1/build/noWAt.topo.hmr' as Amber Topology [trajin ../ctraj.c4] Reading '../ctraj.c4' as Amber NetCDF [reference ../../../A-form.pdb [a-form]] Reading '../../../A-form.pdb' as PDB Setting active reference for distance-based masks: 'A-form.pdb' [rmsd rms_2_aform :1,2&!@H= ref [a-form] mass] RMSD: (:1,2&!@H*), reference is "[a-form]:1" (:1,2&!@H*), mass-weighted. Best-fit RMSD will be calculated, coords will be rotated and translated. [distance dist_sugar_ox :1@O2' :2@O4'] DISTANCE: :1@O2' to :2@O4', center of mass. [distance dist_N3-O5p :1@N3 :1@O5'] DISTANCE: :1@N3 to :1@O5', center of mass. [distance COM :1@N1,C6,H6,C5,H5,C4,N4,H41,H42,N3,C2,O2 :2@N1,C6,H6,C5,H5,C4,O4,N3,H3,C2,O2] DISTANCE: :1@N1,C6,H6,C5,H5,C4,N4,H41,H42,N3,C2,O2 to :2@N1,C6,H6,C5,H5,C4,O4,N3,H3,C2,O2, center of mass. [dihedral g1 :1@O5' :1@C5' :1@C4' :1@C3' type gamma] DIHEDRAL: [:1@O5']-[:1@C5']-[:1@C4']-[:1@C3'] Output range is -180 to 180 degrees. [dihedral d1 :1@C5' :1@C4' :1@C3' :1@O3' type delta] DIHEDRAL: [:1@C5']-[:1@C4']-[:1@C3']-[:1@O3'] Output range is -180 to 180 degrees. [dihedral e1 :1@C4' :1@C3' :1@O3' :2@P type epsilon] DIHEDRAL: [:1@C4']-[:1@C3']-[:1@O3']-[:2@P] Output range is -180 to 180 degrees. [dihedral z1 :1@C3' :1@O3' :2@P :2@O5' type zeta] DIHEDRAL: [:1@C3']-[:1@O3']-[:2@P]-[:2@O5'] Output range is -180 to 180 degrees. [dihedral c1 :1@O4' :1@C1' :1@N1 :1@C2 type chi] DIHEDRAL: [:1@O4']-[:1@C1']-[:1@N1]-[:1@C2] Output range is -180 to 180 degrees. [dihedral a2 :1@O3' :2@P :2@O5' :2@C5' type alpha] DIHEDRAL: [:1@O3']-[:2@P]-[:2@O5']-[:2@C5'] Output range is -180 to 180 degrees. [dihedral b2 :2@P :2@O5' :2@C5' :2@C4' type beta] DIHEDRAL: [:2@P]-[:2@O5']-[:2@C5']-[:2@C4'] Output range is -180 to 180 degrees. [dihedral g2 :2@O5' :2@C5' :2@C4' :2@C3' type gamma] DIHEDRAL: [:2@O5']-[:2@C5']-[:2@C4']-[:2@C3'] Output range is -180 to 180 degrees. [dihedral d2 :2@C5' :2@C4' :2@C3' :2@O3' type delta] DIHEDRAL: [:2@C5']-[:2@C4']-[:2@C3']-[:2@O3'] Output range is -180 to 180 degrees. [dihedral c2 :2@O4' :2@C1' :2@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, 60 atoms, 2 res, box: Orthogonal, 1 mol INPUT TRAJECTORIES (1 total): 0: 'ctraj.c4' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 5461 of 5461) Coordinate processing will occur on 5461 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*](37) Reference mask: [:1,2&!@H*](37) 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,C6,H6,C5,H5,C4,N4,H41,H42,N3,C2,O2 :2@N1,C6,H6,C5,H5,C4,O4,N3,H3,C2,O2] :1@N1,C6,H6,C5,H5,C4,N4,H41,H42,N3,C2,O2 (12 atoms) to :2@N1,C6,H6,C5,H5,C4,O4,N3,H3,C2,O2 (11 atoms), imaged. 4: [dihedral g1 :1@O5' :1@C5' :1@C4' :1@C3' type gamma] [:1@O5'](1) [:1@C5'](1) [:1@C4'](1) [:1@C3'](1) 5: [dihedral d1 :1@C5' :1@C4' :1@C3' :1@O3' type delta] [:1@C5'](1) [:1@C4'](1) [:1@C3'](1) [:1@O3'](1) 6: [dihedral e1 :1@C4' :1@C3' :1@O3' :2@P type epsilon] [:1@C4'](1) [:1@C3'](1) [:1@O3'](1) [:2@P](1) 7: [dihedral z1 :1@C3' :1@O3' :2@P :2@O5' type zeta] [:1@C3'](1) [:1@O3'](1) [:2@P](1) [:2@O5'](1) 8: [dihedral c1 :1@O4' :1@C1' :1@N1 :1@C2 type chi] [:1@O4'](1) [:1@C1'](1) [:1@N1](1) [:1@C2](1) 9: [dihedral a2 :1@O3' :2@P :2@O5' :2@C5' type alpha] [:1@O3'](1) [:2@P](1) [:2@O5'](1) [:2@C5'](1) 10: [dihedral b2 :2@P :2@O5' :2@C5' :2@C4' type beta] [:2@P](1) [:2@O5'](1) [:2@C5'](1) [:2@C4'](1) 11: [dihedral g2 :2@O5' :2@C5' :2@C4' :2@C3' type gamma] [:2@O5'](1) [:2@C5'](1) [:2@C4'](1) [:2@C3'](1) 12: [dihedral d2 :2@C5' :2@C4' :2@C3' :2@O3' type delta] [:2@C5'](1) [:2@C4'](1) [:2@C3'](1) [:2@O3'](1) 13: [dihedral c2 :2@O4' :2@C1' :2@N1 :2@C2 type chi] [:2@O4'](1) [:2@C1'](1) [:2@N1](1) [:2@C2](1) ----- ctraj.c4 (1-5461, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 5461 frames and processed 5461 frames. TIME: Avg. throughput= 103039.6800 frames / second. ACTION OUTPUT: DATASETS (14 total): rms_2_aform "rms_2_aform" (double, rms), size is 5461 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 5461 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 5461 COM "COM" (double, distance), size is 5461 g1 "g1" (double, torsion(gamma)), size is 5461 d1 "d1" (double, torsion(delta)), size is 5461 e1 "e1" (double, torsion(epsilon)), size is 5461 z1 "z1" (double, torsion(zeta)), size is 5461 c1 "c1" (double, torsion(chin)), size is 5461 a2 "a2" (double, torsion(alpha)), size is 5461 b2 "b2" (double, torsion(beta)), size is 5461 g2 "g2" (double, torsion(gamma)), size is 5461 d2 "d2" (double, torsion(delta)), size is 5461 c2 "c2" (double, torsion(chin)), size is 5461 RUN TIMING: TIME: Init : 0.0001 s ( 0.09%) TIME: Trajectory Process : 0.0530 s ( 99.76%) TIME: Action Post : 0.0000 s ( 0.01%) TIME: Analysis : 0.0000 s ( 0.00%) TIME: Data File Write : 0.0000 s ( 0.07%) TIME: Other : 0.0000 s ( 0.00%) TIME: Run Total 0.0531 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, 60 atoms, 2 res, box: Orthogonal, 1 mol INPUT TRAJECTORIES (1 total): 0: 'ctraj.c4' is a NetCDF AMBER trajectory, Parm noWAt.topo.hmr (Orthogonal box) (reading 5461 of 5461) Coordinate processing will occur on 5461 frames. REFERENCE FRAMES (1 total): 0: [a-form]:1 Active reference frame for distance-based masks is '[a-form]:1' BEGIN TRAJECTORY PROCESSING: ----- ctraj.c4 (1-5461, 1) ----- 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. Read 5461 frames and processed 5461 frames. TIME: Avg. throughput= 433412.6984 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: 5461 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 5461 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: 5461 data points in each dimension. Hist: Allocating histogram, total bins = 100 Warning: Frame 8 Coordinates out of bounds (-1) Warning: Frame 19 Coordinates out of bounds (-1) Warning: Frame 21 Coordinates out of bounds (-1) Warning: Frame 79 Coordinates out of bounds (-1) Warning: Frame 90 Coordinates out of bounds (-1) Warning: Frame 98 Coordinates out of bounds (-1) Warning: Frame 119 Coordinates out of bounds (-1) Warning: Frame 120 Coordinates out of bounds (-1) Warning: Frame 121 Coordinates out of bounds (-1) Warning: Frame 131 Coordinates out of bounds (-1) Warning: Frame 136 Coordinates out of bounds (-1) Warning: Frame 141 Coordinates out of bounds (-1) Warning: Frame 145 Coordinates out of bounds (-1) Warning: Frame 151 Coordinates out of bounds (-1) Warning: Frame 171 Coordinates out of bounds (-1) Warning: Frame 180 Coordinates out of bounds (-1) Warning: Frame 181 Coordinates out of bounds (-1) Warning: Frame 217 Coordinates out of bounds (-1) Warning: Frame 222 Coordinates out of bounds (-1) Warning: Frame 224 Coordinates out of bounds (-1) Warning: Frame 225 Coordinates out of bounds (-1) Warning: Frame 226 Coordinates out of bounds (-1) Warning: Frame 235 Coordinates out of bounds (-1) Warning: Frame 241 Coordinates out of bounds (-1) Warning: Frame 242 Coordinates out of bounds (-1) Warning: Frame 244 Coordinates out of bounds (-1) Warning: Frame 263 Coordinates out of bounds (-1) Warning: Frame 267 Coordinates out of bounds (-1) Warning: Frame 268 Coordinates out of bounds (-1) Warning: Frame 279 Coordinates out of bounds (-1) Warning: Frame 305 Coordinates out of bounds (-1) Warning: Frame 321 Coordinates out of bounds (-1) Warning: Frame 347 Coordinates out of bounds (-1) Warning: Frame 348 Coordinates out of bounds (-1) Warning: Frame 351 Coordinates out of bounds (-1) Warning: Frame 359 Coordinates out of bounds (-1) Warning: Frame 375 Coordinates out of bounds (-1) Warning: Frame 377 Coordinates out of bounds (-1) Warning: Frame 378 Coordinates out of bounds (-1) Warning: Frame 379 Coordinates out of bounds (-1) Warning: Frame 381 Coordinates out of bounds (-1) Warning: Frame 397 Coordinates out of bounds (-1) Warning: Frame 408 Coordinates out of bounds (-1) Warning: Frame 410 Coordinates out of bounds (-1) Warning: Frame 411 Coordinates out of bounds (-1) Warning: Frame 427 Coordinates out of bounds (-1) Warning: Frame 428 Coordinates out of bounds (-1) Warning: Frame 448 Coordinates out of bounds (-1) Warning: Frame 457 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 486 Coordinates out of bounds (-1) Warning: Frame 487 Coordinates out of bounds (-1) Warning: Frame 491 Coordinates out of bounds (-1) Warning: Frame 494 Coordinates out of bounds (-1) Warning: Frame 495 Coordinates out of bounds (-1) Warning: Frame 504 Coordinates out of bounds (-1) Warning: Frame 511 Coordinates out of bounds (-1) Warning: Frame 515 Coordinates out of bounds (-1) Warning: Frame 518 Coordinates out of bounds (-1) Warning: Frame 525 Coordinates out of bounds (-1) Warning: Frame 561 Coordinates out of bounds (-1) Warning: Frame 567 Coordinates out of bounds (-1) Warning: Frame 569 Coordinates out of bounds (-1) Warning: Frame 570 Coordinates out of bounds (-1) Warning: Frame 596 Coordinates out of bounds (-1) Warning: Frame 607 Coordinates out of bounds (-1) Warning: Frame 621 Coordinates out of bounds (-1) Warning: Frame 643 Coordinates out of bounds (-1) Warning: Frame 644 Coordinates out of bounds (-1) Warning: Frame 669 Coordinates out of bounds (-1) Warning: Frame 677 Coordinates out of bounds (-1) Warning: Frame 695 Coordinates out of bounds (-1) Warning: Frame 703 Coordinates out of bounds (-1) Warning: Frame 720 Coordinates out of bounds (-1) Warning: Frame 747 Coordinates out of bounds (-1) Warning: Frame 751 Coordinates out of bounds (-1) Warning: Frame 754 Coordinates out of bounds (-1) Warning: Frame 755 Coordinates out of bounds (-1) Warning: Frame 756 Coordinates out of bounds (-1) Warning: Frame 780 Coordinates out of bounds (-1) Warning: Frame 781 Coordinates out of bounds (-1) Warning: Frame 795 Coordinates out of bounds (-1) Warning: Frame 815 Coordinates out of bounds (-1) Warning: Frame 822 Coordinates out of bounds (-1) Warning: Frame 829 Coordinates out of bounds (-1) Warning: Frame 835 Coordinates out of bounds (-1) Warning: Frame 860 Coordinates out of bounds (-1) Warning: Frame 867 Coordinates out of bounds (-1) Warning: Frame 870 Coordinates out of bounds (-1) Warning: Frame 900 Coordinates out of bounds (-1) Warning: Frame 901 Coordinates out of bounds (-1) Warning: Frame 911 Coordinates out of bounds (-1) Warning: Frame 912 Coordinates out of bounds (-1) Warning: Frame 922 Coordinates out of bounds (-1) Warning: Frame 928 Coordinates out of bounds (-1) Warning: Frame 932 Coordinates out of bounds (-1) Warning: Frame 936 Coordinates out of bounds (-1) Warning: Frame 946 Coordinates out of bounds (-1) Warning: Frame 950 Coordinates out of bounds (-1) Warning: Frame 962 Coordinates out of bounds (-1) Warning: Frame 982 Coordinates out of bounds (-1) Warning: Frame 991 Coordinates out of bounds (-1) Warning: Frame 1016 Coordinates out of bounds (-1) Warning: Frame 1019 Coordinates out of bounds (-1) Warning: Frame 1034 Coordinates out of bounds (-1) Warning: Frame 1042 Coordinates out of bounds (-1) Warning: Frame 1043 Coordinates out of bounds (-1) Warning: Frame 1053 Coordinates out of bounds (-1) Warning: Frame 1093 Coordinates out of bounds (-1) Warning: Frame 1106 Coordinates out of bounds (-1) Warning: Frame 1113 Coordinates out of bounds (-1) Warning: Frame 1135 Coordinates out of bounds (-1) Warning: Frame 1159 Coordinates out of bounds (-1) Warning: Frame 1172 Coordinates out of bounds (-1) Warning: Frame 1197 Coordinates out of bounds (-1) Warning: Frame 1199 Coordinates out of bounds (-1) Warning: Frame 1200 Coordinates out of bounds (-1) Warning: Frame 1201 Coordinates out of bounds (-1) Warning: Frame 1224 Coordinates out of bounds (-1) Warning: Frame 1225 Coordinates out of bounds (-1) Warning: Frame 1226 Coordinates out of bounds (-1) Warning: Frame 1228 Coordinates out of bounds (-1) Warning: Frame 1229 Coordinates out of bounds (-1) Warning: Frame 1230 Coordinates out of bounds (-1) Warning: Frame 1260 Coordinates out of bounds (-1) Warning: Frame 1268 Coordinates out of bounds (-1) Warning: Frame 1270 Coordinates out of bounds (-1) Warning: Frame 1276 Coordinates out of bounds (-1) Warning: Frame 1288 Coordinates out of bounds (-1) Warning: Frame 1295 Coordinates out of bounds (-1) Warning: Frame 1299 Coordinates out of bounds (-1) Warning: Frame 1306 Coordinates out of bounds (-1) Warning: Frame 1318 Coordinates out of bounds (-1) Warning: Frame 1334 Coordinates out of bounds (-1) Warning: Frame 1335 Coordinates out of bounds (-1) Warning: Frame 1338 Coordinates out of bounds (-1) Warning: Frame 1341 Coordinates out of bounds (-1) Warning: Frame 1344 Coordinates out of bounds (-1) Warning: Frame 1346 Coordinates out of bounds (-1) Warning: Frame 1363 Coordinates out of bounds (-1) Warning: Frame 1386 Coordinates out of bounds (-1) Warning: Frame 1387 Coordinates out of bounds (-1) Warning: Frame 1388 Coordinates out of bounds (-1) Warning: Frame 1395 Coordinates out of bounds (-1) Warning: Frame 1397 Coordinates out of bounds (-1) Warning: Frame 1400 Coordinates out of bounds (-1) Warning: Frame 1401 Coordinates out of bounds (-1) Warning: Frame 1422 Coordinates out of bounds (-1) Warning: Frame 1424 Coordinates out of bounds (-1) Warning: Frame 1434 Coordinates out of bounds (-1) Warning: Frame 1469 Coordinates out of bounds (-1) Warning: Frame 1476 Coordinates out of bounds (-1) Warning: Frame 1487 Coordinates out of bounds (-1) Warning: Frame 1496 Coordinates out of bounds (-1) Warning: Frame 1505 Coordinates out of bounds (-1) Warning: Frame 1510 Coordinates out of bounds (-1) Warning: Frame 1524 Coordinates out of bounds (-1) Warning: Frame 1527 Coordinates out of bounds (-1) Warning: Frame 1551 Coordinates out of bounds (-1) Warning: Frame 1552 Coordinates out of bounds (-1) Warning: Frame 1556 Coordinates out of bounds (-1) Warning: Frame 1562 Coordinates out of bounds (-1) Warning: Frame 1576 Coordinates out of bounds (-1) Warning: Frame 1584 Coordinates out of bounds (-1) Warning: Frame 1592 Coordinates out of bounds (-1) Warning: Frame 1593 Coordinates out of bounds (-1) Warning: Frame 1603 Coordinates out of bounds (-1) Warning: Frame 1611 Coordinates out of bounds (-1) Warning: Frame 1627 Coordinates out of bounds (-1) Warning: Frame 1630 Coordinates out of bounds (-1) Warning: Frame 1638 Coordinates out of bounds (-1) Warning: Frame 1641 Coordinates out of bounds (-1) Warning: Frame 1644 Coordinates out of bounds (-1) Warning: Frame 1646 Coordinates out of bounds (-1) Warning: Frame 1679 Coordinates out of bounds (-1) Warning: Frame 1682 Coordinates out of bounds (-1) Warning: Frame 1690 Coordinates out of bounds (-1) Warning: Frame 1691 Coordinates out of bounds (-1) Warning: Frame 1700 Coordinates out of bounds (-1) Warning: Frame 1713 Coordinates out of bounds (-1) Warning: Frame 1718 Coordinates out of bounds (-1) Warning: Frame 1723 Coordinates out of bounds (-1) Warning: Frame 1730 Coordinates out of bounds (-1) Warning: Frame 1731 Coordinates out of bounds (-1) Warning: Frame 1736 Coordinates out of bounds (-1) Warning: Frame 1752 Coordinates out of bounds (-1) Warning: Frame 1756 Coordinates out of bounds (-1) Warning: Frame 1776 Coordinates out of bounds (-1) Warning: Frame 1792 Coordinates out of bounds (-1) Warning: Frame 1821 Coordinates out of bounds (-1) Warning: Frame 1833 Coordinates out of bounds (-1) Warning: Frame 1836 Coordinates out of bounds (-1) Warning: Frame 1837 Coordinates out of bounds (-1) Warning: Frame 1855 Coordinates out of bounds (-1) Warning: Frame 1871 Coordinates out of bounds (-1) Warning: Frame 1872 Coordinates out of bounds (-1) Warning: Frame 1884 Coordinates out of bounds (-1) Warning: Frame 1893 Coordinates out of bounds (-1) Warning: Frame 1894 Coordinates out of bounds (-1) Warning: Frame 1895 Coordinates out of bounds (-1) Warning: Frame 1896 Coordinates out of bounds (-1) Warning: Frame 1898 Coordinates out of bounds (-1) Warning: Frame 1910 Coordinates out of bounds (-1) Warning: Frame 1919 Coordinates out of bounds (-1) Warning: Frame 1927 Coordinates out of bounds (-1) Warning: Frame 1928 Coordinates out of bounds (-1) Warning: Frame 1939 Coordinates out of bounds (-1) Warning: Frame 1940 Coordinates out of bounds (-1) Warning: Frame 1941 Coordinates out of bounds (-1) Warning: Frame 1968 Coordinates out of bounds (-1) Warning: Frame 1969 Coordinates out of bounds (-1) Warning: Frame 1985 Coordinates out of bounds (-1) Warning: Frame 2028 Coordinates out of bounds (-1) Warning: Frame 2040 Coordinates out of bounds (-1) Warning: Frame 2052 Coordinates out of bounds (-1) Warning: Frame 2054 Coordinates out of bounds (-1) Warning: Frame 2058 Coordinates out of bounds (-1) Warning: Frame 2067 Coordinates out of bounds (-1) Warning: Frame 2081 Coordinates out of bounds (-1) Warning: Frame 2082 Coordinates out of bounds (-1) Warning: Frame 2087 Coordinates out of bounds (-1) Warning: Frame 2093 Coordinates out of bounds (-1) Warning: Frame 2094 Coordinates out of bounds (-1) Warning: Frame 2102 Coordinates out of bounds (-1) Warning: Frame 2104 Coordinates out of bounds (-1) Warning: Frame 2106 Coordinates out of bounds (-1) Warning: Frame 2109 Coordinates out of bounds (-1) Warning: Frame 2110 Coordinates out of bounds (-1) Warning: Frame 2122 Coordinates out of bounds (-1) Warning: Frame 2145 Coordinates out of bounds (-1) Warning: Frame 2150 Coordinates out of bounds (-1) Warning: Frame 2187 Coordinates out of bounds (-1) Warning: Frame 2214 Coordinates out of bounds (-1) Warning: Frame 2223 Coordinates out of bounds (-1) Warning: Frame 2224 Coordinates out of bounds (-1) Warning: Frame 2230 Coordinates out of bounds (-1) Warning: Frame 2236 Coordinates out of bounds (-1) Warning: Frame 2252 Coordinates out of bounds (-1) Warning: Frame 2273 Coordinates out of bounds (-1) Warning: Frame 2281 Coordinates out of bounds (-1) Warning: Frame 2288 Coordinates out of bounds (-1) Warning: Frame 2327 Coordinates out of bounds (-1) Warning: Frame 2329 Coordinates out of bounds (-1) Warning: Frame 2338 Coordinates out of bounds (-1) Warning: Frame 2347 Coordinates out of bounds (-1) Warning: Frame 2348 Coordinates out of bounds (-1) Warning: Frame 2354 Coordinates out of bounds (-1) Warning: Frame 2360 Coordinates out of bounds (-1) Warning: Frame 2364 Coordinates out of bounds (-1) Warning: Frame 2365 Coordinates out of bounds (-1) Warning: Frame 2367 Coordinates out of bounds (-1) Warning: Frame 2385 Coordinates out of bounds (-1) Warning: Frame 2391 Coordinates out of bounds (-1) Warning: Frame 2396 Coordinates out of bounds (-1) Warning: Frame 2410 Coordinates out of bounds (-1) Warning: Frame 2411 Coordinates out of bounds (-1) Warning: Frame 2430 Coordinates out of bounds (-1) Warning: Frame 2449 Coordinates out of bounds (-1) Warning: Frame 2457 Coordinates out of bounds (-1) Warning: Frame 2459 Coordinates out of bounds (-1) Warning: Frame 2475 Coordinates out of bounds (-1) Warning: Frame 2478 Coordinates out of bounds (-1) Warning: Frame 2486 Coordinates out of bounds (-1) Warning: Frame 2494 Coordinates out of bounds (-1) Warning: Frame 2500 Coordinates out of bounds (-1) Warning: Frame 2510 Coordinates out of bounds (-1) Warning: Frame 2511 Coordinates out of bounds (-1) Warning: Frame 2513 Coordinates out of bounds (-1) Warning: Frame 2517 Coordinates out of bounds (-1) Warning: Frame 2532 Coordinates out of bounds (-1) Warning: Frame 2534 Coordinates out of bounds (-1) Warning: Frame 2545 Coordinates out of bounds (-1) Warning: Frame 2546 Coordinates out of bounds (-1) Warning: Frame 2555 Coordinates 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Warning: Frame 4944 Coordinates out of bounds (-1) Warning: Frame 4948 Coordinates out of bounds (-1) Warning: Frame 4949 Coordinates out of bounds (-1) Warning: Frame 4965 Coordinates out of bounds (-1) Warning: Frame 4978 Coordinates out of bounds (-1) Warning: Frame 4984 Coordinates out of bounds (-1) Warning: Frame 4985 Coordinates out of bounds (-1) Warning: Frame 4992 Coordinates out of bounds (-1) Warning: Frame 5002 Coordinates out of bounds (-1) Warning: Frame 5014 Coordinates out of bounds (-1) Warning: Frame 5015 Coordinates out of bounds (-1) Warning: Frame 5024 Coordinates out of bounds (-1) Warning: Frame 5025 Coordinates out of bounds (-1) Warning: Frame 5028 Coordinates out of bounds (-1) Warning: Frame 5046 Coordinates out of bounds (-1) Warning: Frame 5047 Coordinates out of bounds (-1) Warning: Frame 5051 Coordinates out of bounds (-1) Warning: Frame 5053 Coordinates out of bounds (-1) Warning: Frame 5056 Coordinates out of bounds (-1) Warning: Frame 5057 Coordinates out of bounds (-1) Warning: Frame 5064 Coordinates out of bounds (-1) Warning: Frame 5072 Coordinates out of bounds (-1) Warning: Frame 5076 Coordinates out of bounds (-1) Warning: Frame 5087 Coordinates out of bounds (-1) Warning: Frame 5088 Coordinates out of bounds (-1) Warning: Frame 5103 Coordinates out of bounds (-1) Warning: Frame 5105 Coordinates out of bounds (-1) Warning: Frame 5107 Coordinates out of bounds (-1) Warning: Frame 5115 Coordinates out of bounds (-1) Warning: Frame 5187 Coordinates out of bounds (-1) Warning: Frame 5205 Coordinates out of bounds (-1) Warning: Frame 5207 Coordinates out of bounds (-1) Warning: Frame 5210 Coordinates out of bounds (-1) Warning: Frame 5211 Coordinates out of bounds (-1) Warning: Frame 5215 Coordinates out of bounds (-1) Warning: Frame 5216 Coordinates out of bounds (-1) Warning: Frame 5218 Coordinates out of bounds (-1) Warning: Frame 5221 Coordinates out of bounds (-1) Warning: Frame 5223 Coordinates out of bounds (-1) Warning: Frame 5225 Coordinates out of bounds (-1) Warning: Frame 5229 Coordinates out of bounds (-1) Warning: Frame 5258 Coordinates out of bounds (-1) Warning: Frame 5261 Coordinates out of bounds (-1) Warning: Frame 5262 Coordinates out of bounds (-1) Warning: Frame 5271 Coordinates out of bounds (-1) Warning: Frame 5272 Coordinates out of bounds (-1) Warning: Frame 5295 Coordinates out of bounds (-1) Warning: Frame 5296 Coordinates out of bounds (-1) Warning: Frame 5305 Coordinates out of bounds (-1) Warning: Frame 5306 Coordinates out of bounds (-1) Warning: Frame 5308 Coordinates out of bounds (-1) Warning: Frame 5315 Coordinates out of bounds (-1) Warning: Frame 5318 Coordinates out of bounds (-1) Warning: Frame 5339 Coordinates out of bounds (-1) Warning: Frame 5340 Coordinates out of bounds (-1) Warning: Frame 5352 Coordinates out of bounds (-1) Warning: Frame 5358 Coordinates out of bounds (-1) Warning: Frame 5367 Coordinates out of bounds (-1) Warning: Frame 5369 Coordinates out of bounds (-1) Warning: Frame 5382 Coordinates out of bounds (-1) Warning: Frame 5407 Coordinates out of bounds (-1) Warning: Frame 5429 Coordinates out of bounds (-1) Warning: Frame 5443 Coordinates out of bounds (-1) Histogram: Normalizing sum of bin populations to 1.0 Sum over all bins is 4848 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: 5461 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 5461 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: 5461 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 5461 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: 5461 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 5461 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: 5461 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 5461 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: 5461 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 5461 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: 5461 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 5461 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: 5461 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 5461 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: 5461 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 5461 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: 5461 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 5461 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: 5461 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 5461 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: 5461 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 5461 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: 5461 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 5461 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: 5461 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 5461 TIME: Analyses took 0.0023 seconds. DATASETS (36 total): rms_2_aform "rms_2_aform" (double, rms), size is 5461 dist_sugar_ox "dist_sugar_ox" (double, distance), size is 5461 dist_N3-O5p "dist_N3-O5p" (double, distance), size is 5461 COM "COM" (double, distance), size is 5461 g1 "g1" (double, torsion(gamma)), size is 5461 d1 "d1" (double, torsion(delta)), size is 5461 e1 "e1" (double, torsion(epsilon)), size is 5461 z1 "z1" (double, torsion(zeta)), size is 5461 c1 "c1" (double, torsion(chin)), size is 5461 a2 "a2" (double, torsion(alpha)), size is 5461 b2 "b2" (double, torsion(beta)), size is 5461 g2 "g2" (double, torsion(gamma)), size is 5461 d2 "d2" (double, torsion(delta)), size is 5461 c2 "c2" (double, torsion(chin)), size is 5461 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 : 0.0126 s ( 30.41%) TIME: Action Post : 0.0000 s ( 0.00%) TIME: Analysis : 0.0023 s ( 5.63%) TIME: Data File Write : 0.0264 s ( 63.82%) TIME: Other : 0.0000 s ( 0.00%) TIME: Run Total 0.0414 s ---------- RUN END --------------------------------------------------- TIME: Total execution time: 0.1097 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.