CPPTRAJ: Trajectory Analysis. V16.00b ___ ___ ___ ___ | \/ | \/ | \/ | _|_/\_|_/\_|_/\_|_ | Date/time: 06/07/16 17:52:17 | Available memory: 15.148 GB INPUT: Reading input from '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) 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, type Temperature, should contain 500000 exchanges ../../remlog.1 should contain 500000 exchanges 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. [remlog REMLOG stats statsout roundtrips.dat reptime time_per_replica.dat out remlog_analysis.out repidx] REMLOG: REMLOG, 18 replicas, 500000 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 Overall exchange acceptance % will be written to STDOUT ---------- 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] 'REMLOG' 18 replicas, 500000 exchanges, 1 dims. 0% 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% Complete. DIMENSION 1 #Replica %UP %DOWN 1 22.206 0.000 2 22.894 22.206 3 23.658 22.894 4 24.647 23.658 5 25.347 24.647 6 26.283 25.347 7 27.000 26.283 8 27.791 27.000 9 28.447 27.791 10 29.274 28.447 11 30.091 29.274 12 30.652 30.091 13 31.514 30.652 14 32.140 31.514 15 32.790 32.140 16 33.515 32.790 17 34.069 33.515 18 0.000 34.069 TIME: Analyses took 0.5027 seconds. DATASETS (19 total): REMLOG "REMLOG" (remlog), size is 18 crdidx_00001:1 "crdidx_00001:1" (integer), size is 500000 crdidx_00001:2 "crdidx_00001:2" (integer), size is 500000 crdidx_00001:3 "crdidx_00001:3" (integer), size is 500000 crdidx_00001:4 "crdidx_00001:4" (integer), size is 500000 crdidx_00001:5 "crdidx_00001:5" (integer), size is 500000 crdidx_00001:6 "crdidx_00001:6" (integer), size is 500000 crdidx_00001:7 "crdidx_00001:7" (integer), size is 500000 crdidx_00001:8 "crdidx_00001:8" (integer), size is 500000 crdidx_00001:9 "crdidx_00001:9" (integer), size is 500000 crdidx_00001:10 "crdidx_00001:10" (integer), size is 500000 crdidx_00001:11 "crdidx_00001:11" (integer), size is 500000 crdidx_00001:12 "crdidx_00001:12" (integer), size is 500000 crdidx_00001:13 "crdidx_00001:13" (integer), size is 500000 crdidx_00001:14 "crdidx_00001:14" (integer), size is 500000 crdidx_00001:15 "crdidx_00001:15" (integer), size is 500000 crdidx_00001:16 "crdidx_00001:16" (integer), size is 500000 crdidx_00001:17 "crdidx_00001:17" (integer), size is 500000 crdidx_00001:18 "crdidx_00001:18" (integer), size is 500000 DATAFILES (4 total): 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 STDOUT (replica acceptance) roundtrips.dat (remlog stats) time_per_replica.dat (replica times) RUN TIMING: TIME: Init : 0.0000 s ( 0.00%) TIME: Trajectory Process : 0.0000 s ( 0.00%) TIME: Action Post : 0.0000 s ( 0.00%) TIME: Analysis : 0.5027 s ( 7.79%) TIME: Data File Write : 5.9476 s ( 92.21%) TIME: Other : 0.0001 s ( 0.00%) TIME: Run Total 6.4504 s ---------- RUN END --------------------------------------------------- TIME: Total execution time: 29.2915 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.