CPPTRAJ: Trajectory Analysis. V15.00 ___ ___ ___ ___ | \/ | \/ | \/ | _|_/\_|_/\_|_/\_|_ | Date/time: 11/24/15 11:36:45 | Available memory: 124915 MB INPUT: Reading Input from file pt-remlog.in [readdata ../../remlog.1 name REMLOG as remlog] Reading '../../remlog.1' as Amber REM log with name 'REMLOG' Reading from log files: ../../remlog.1 Replica 1 => 280.000000 (crdidx= 1) Replica 2 => 286.040000 (crdidx= 2) Replica 3 => 292.180000 (crdidx= 3) Replica 4 => 298.410000 (crdidx= 4) Replica 5 => 304.740000 (crdidx= 5) Replica 6 => 311.170000 (crdidx= 6) Replica 7 => 317.690000 (crdidx= 7) Replica 8 => 324.310000 (crdidx= 8) Replica 9 => 331.030000 (crdidx= 9) Replica 10 => 337.850000 (crdidx= 10) Replica 11 => 344.790000 (crdidx= 11) Replica 12 => 351.820000 (crdidx= 12) Replica 13 => 358.970000 (crdidx= 13) Replica 14 => 366.220000 (crdidx= 14) Replica 15 => 373.590000 (crdidx= 15) Replica 16 => 381.070000 (crdidx= 16) Replica 17 => 388.670000 (crdidx= 17) Replica 18 => 396.400000 (crdidx= 18) Dim 1: 18 Temperature reps. Initial coordinate indices: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 ../../remlog.1 should contain 500000 exchanges 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% [remlog REMLOG stats statsout roundtrips.dat reptime time_per_replica.dat out remlog_analysis.out repidx] REMLOG: REMLOG, 18 replicas, 484470 exchanges Getting replica index vs exchange. Output is to remlog_analysis.out Getting replica exchange stats, output to roundtrips.dat Writing time spent at each replica to time_per_replica.dat ---------- RUN BEGIN ------------------------------------------------- Warning: No input trajectories specified. ANALYSIS: Performing 1 analyses: 0: [remlog REMLOG stats statsout roundtrips.dat reptime time_per_replica.dat out remlog_analysis.out repidx] 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. #Replica %UP %DOWN 1 17.888 0.000 2 18.352 17.888 3 19.131 18.352 4 19.749 19.131 5 20.472 19.749 6 21.298 20.472 7 22.013 21.298 8 22.851 22.013 9 23.653 22.851 10 24.269 23.653 11 25.328 24.269 12 26.011 25.328 13 26.852 26.011 14 27.528 26.852 15 28.153 27.528 16 29.248 28.153 17 29.662 29.248 18 0.000 29.663 TIME: Analyses took 0.1389 seconds. DATASETS: 19 data sets: REMLOG "REMLOG" (remlog), size is 18 crdidx_00001:1 "crdidx_00001:1" (integer), size is 484470 crdidx_00001:2 "crdidx_00001:2" (integer), size is 484470 crdidx_00001:3 "crdidx_00001:3" (integer), size is 484470 crdidx_00001:4 "crdidx_00001:4" (integer), size is 484470 crdidx_00001:5 "crdidx_00001:5" (integer), size is 484470 crdidx_00001:6 "crdidx_00001:6" (integer), size is 484470 crdidx_00001:7 "crdidx_00001:7" (integer), size is 484470 crdidx_00001:8 "crdidx_00001:8" (integer), size is 484470 crdidx_00001:9 "crdidx_00001:9" (integer), size is 484470 crdidx_00001:10 "crdidx_00001:10" (integer), size is 484470 crdidx_00001:11 "crdidx_00001:11" (integer), size is 484470 crdidx_00001:12 "crdidx_00001:12" (integer), size is 484470 crdidx_00001:13 "crdidx_00001:13" (integer), size is 484470 crdidx_00001:14 "crdidx_00001:14" (integer), size is 484470 crdidx_00001:15 "crdidx_00001:15" (integer), size is 484470 crdidx_00001:16 "crdidx_00001:16" (integer), size is 484470 crdidx_00001:17 "crdidx_00001:17" (integer), size is 484470 crdidx_00001:18 "crdidx_00001:18" (integer), size is 484470 DATAFILES: remlog_analysis.out (Standard Data File): crdidx_00001:1 crdidx_00001:2 crdidx_00001:3 crdidx_00001:4 ... crdidx_00001:15 crdidx_00001:16 crdidx_00001:17 crdidx_00001:18 ---------- RUN END --------------------------------------------------- TIME: Total execution time: 13.5469 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.