CPPTRAJ: Trajectory Analysis. V16.00b
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| Date/time: 03/22/16 11:33:12
| Available memory: 16.219 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 21.860 0.000
2 22.698 21.860
3 23.555 22.698
4 24.135 23.555
5 25.158 24.135
6 25.867 25.158
7 26.774 25.867
8 27.598 26.774
9 28.389 27.598
10 28.852 28.389
11 30.015 28.852
12 30.740 30.015
13 31.369 30.740
14 32.274 31.369
15 32.789 32.274
16 33.464 32.789
17 34.132 33.464
18 0.000 34.132
TIME: Analyses took 0.5010 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 : 0.5010 s ( 7.93%)
TIME: Data File Write : 5.8179 s ( 92.07%)
TIME: Other : 0.0001 s ( 0.00%)
TIME: Run Total 6.3189 s
---------- RUN END ---------------------------------------------------
TIME: Total execution time: 23.9917 seconds.
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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.